Structure & Deep Data of N,N'-bis[(dimethylamino)methylene]thiourea (C7H14N4S)
Identification of N,N'-bis[(dimethylamino)methylene]thiourea Chemical Compound
Chemical Formula | C7H14N4S |
---|---|
Molecular Weight | 186.27786 g/mol |
IUPAC Name | 1,3-bis[(1E)-(dimethylamino)methylidene]thiourea |
SMILES String | CN(C)C=NC(=S)N=CN(C)C |
InChI | InChI=1S/C7H14N4S/c1-10(2)5-8-7(12)9-6-11(3)4/h5-6H,1-4H3/b8-5+,9-6+ |
InChIKey | XZJKOXKEGOLKDB-XVYDYJIPSA-N |
Chemical Structure Description
A chemical structure of a molecule includes the arrangement of atoms and the chemical bonds that hold the atoms together. The N,N'-bis[(dimethylamino)methylene]thiourea molecule contains a total of 25 bond(s). There are 11 non-H bond(s), 3 multiple bond(s), 4 rotatable bond(s), 3 double bond(s), 2 amidine derivative(s), and 2 tertiary amine(s) (aliphatic). Images of the chemical structure of N,N'-bis[(dimethylamino)methylene]thiourea are given below:
The 2D chemical structure image of N,N'-bis[(dimethylamino)methylene]thiourea is also called skeletal formula, which is the standard notation for organic molecules. The carbon atoms in the chemical structure of N,N'-bis[(dimethylamino)methylene]thiourea are implied to be located at the corner(s) and hydrogen atoms attached to carbon atoms are not indicated – each carbon atom is considered to be associated with enough hydrogen atoms to provide the carbon atom with four bonds.
The 3D chemical structure image of N,N'-bis[(dimethylamino)methylene]thiourea is based on the ball-and-stick model which displays both the three-dimensional position of the atoms and the bonds between them. The radius of the spheres is therefore smaller than the rod lengths in order to provide a clearer view of the atoms and bonds throughout the chemical structure model of N,N'-bis[(dimethylamino)methylene]thiourea. Download structure data file (SDF/MOL) file of this compound.
Interactive 3D Visualization
For a better understanding of the chemical structure, an interactive 3D visualization of N,N'-bis[(dimethylamino)methylene]thiourea is provided here.
The N,N'-bis[(dimethylamino)methylene]thiourea molecule shown in the visualization screen can be rotated interactively by keep clicking and moving the mouse button. Mouse wheel zoom is available as well – the size of the N,N'-bis[(dimethylamino)methylene]thiourea molecule can be increased or decreased by scrolling the mouse wheel.
The information of the atoms, bonds, connectivity and coordinates included in the chemical structure of N,N'-bis[(dimethylamino)methylene]thiourea can easily be identified by this visualization. By right-clicking the visualization screen, various other options are available including the visualization of van der Waals surface and exporting to an image file.
Search Another Chemical Structure
Enter another compound to search for chemical structure:
Input example for Ethanol:
- Name: ethanol
- CAS #: 64-17-5
- Formula: C2H5OH
- Smiles: CCO
- InChI: InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3
- InChIKey: LFQSCWFLJHTTHZ-UHFFFAOYSA-N
Deep Data Application Examples
Our Deep Data encompasses property data, spectral data, quantum chemical data, and molecular descriptor data for a wide range of chemical compounds. It features more than 2,100 high-quality datasets per single chemical compound, totaling over 8 billion datasets for 4.1+ million chemical compounds. Below are some application examples that may interest you:
- Thermophysical Property Datafile (IK-Cape File) for Process Simulators, e.g., Aspen Plus
- Free Radicals Thermodynamic Data for Oxidation, Combustion, and Thermal Cracking Kinetics
- Quantum Tools for IR Spectra Interpretation
- Instant Access to Molecular Orbitals
- Faster Quantum Calculations with Pre-Computed Results
- Chemical Big Data for Artificial Intelligence (AI) Developments
- Quantum Descriptors for QSAR·QSPR Modeling
- Deep Data Application Overview
Additional Information for Identifying N,N'-bis[(dimethylamino)methylene]thiourea Molecule
-
SMILES (Simplified Molecular-Input Line-Entry System) string of N,N'-bis[(dimethylamino)methylene]thiourea
The SMILES string of N,N'-bis[(dimethylamino)methylene]thiourea is CN(C)C=NC(=S)N=CN(C)C, which can be can be imported by most molecule editors for conversion back into two-dimensional drawings or three-dimensional models of the N,N'-bis[(dimethylamino)methylene]thiourea.
-
Structure Data File (SDF/MOL File) of N,N'-bis[(dimethylamino)methylene]thiourea
The structure data file (SDF/MOL File) of N,N'-bis[(dimethylamino)methylene]thiourea is available for download in the SDF page of N,N'-bis[(dimethylamino)methylene]thiourea, which provides the information about the atoms, bonds, connectivity and coordinates of N,N'-bis[(dimethylamino)methylene]thiourea. The N,N'-bis[(dimethylamino)methylene]thiourea structure data file can be imported to most of the cheminformatics software systems and applications.
-
Chemical formula of N,N'-bis[(dimethylamino)methylene]thiourea
The molecular formula of N,N'-bis[(dimethylamino)methylene]thiourea is available in chemical formula page of N,N'-bis[(dimethylamino)methylene]thiourea, which identifies each constituent element by its chemical symbol and indicates the proportionate number of atoms of each element.
-
Molecular weight of N,N'-bis[(dimethylamino)methylene]thiourea
The molecular weight of N,N'-bis[(dimethylamino)methylene]thiourea is available in molecular weight page of N,N'-bis[(dimethylamino)methylene]thiourea, which is calculated as the sum of the atomic weights of each constituent element multiplied by the number of atoms of that element in the molecular formula.
-
Other names (synonyms) or registry numbers of N,N'-bis[(dimethylamino)methylene]thiourea
The N,N'-bis[(dimethylamino)methylene]thiourea compound may be called differently depending on the various different situations of industrial applications. Below are the list of the other names (synonyms) of N,N'-bis[(dimethylamino)methylene]thiourea including the various registry numbers, if available:
- (1E,4E)-1,5-bis(dimethylamino)-2,4-diazapenta-1,4-diene-3-thione
- F1923-0187
- J-500166
- K-1649
- VU0494584-1
- RTR-064017
- MFCD00173502
- 1352AD
- 96818-59-6
- C7H14N4S
- dimethylaminomethylenethiourea
- 1,3-Bis[(dimethylamino)methylidene]thiourea
- 9G-021
- (1E,1'E)-N',N''-thiocarbonylbis(N,N-dimethylformimidamide)
- 121876-98-0
- N,N'-bis[(dimethylamino)methylene]thiourea
N,N'-bis[(dimethylamino)methylene]thiourea Identification Summary Frequently Asked Questions (FAQs)
What’s the chemical formula of N,N'-bis[(dimethylamino)methylene]thiourea? |
---|
C7H14N4S |
How many atoms and what are the elements included the N,N'-bis[(dimethylamino)methylene]thiourea molecule? |
26 atom(s) - 14 Hydrogen atom(s), 7 Carbon atom(s), 4 Nitrogen atom(s), and 1 Sulfur atom(s) |
How many chemical bonds and what kind of bonds are included the N,N'-bis[(dimethylamino)methylene]thiourea structure? |
25 bond(s) - 11 non-H bond(s), 3 multiple bond(s), 4 rotatable bond(s), 3 double bond(s), 2 amidine derivative(s), and 2 tertiary amine(s) (aliphatic) |
What’s the N,N'-bis[(dimethylamino)methylene]thiourea’s molecular weight? |
186.27786 g/mol |
What’s the SMILES code of N,N'-bis[(dimethylamino)methylene]thiourea? |
CN(C)C=NC(=S)N=CN(C)C |
What’s the InChI string of N,N'-bis[(dimethylamino)methylene]thiourea? |
InChI=1S/C7H14N4S/c1-10(2)5-8-7(12)9-6-11(3)4/h5-6H,1-4H3/b8-5+,9-6+ |
What’s the InChIKey code of N,N'-bis[(dimethylamino)methylene]thiourea? |
XZJKOXKEGOLKDB-XVYDYJIPSA-N |
24
The contents of this page can freely be shared if cited as follows:
Source: Chemical Compounds Deep Data Source (CCDDS; https://www.molinstincts.com) based on 41 patented QSQN and QN
technology
commercialized into Mol-Instincts database and ChemRTP, ChemEssen, Inc (2024).