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Structure & Deep Data of 2-Thiocytosine (C4H5N3S)

Identification of 2-Thiocytosine Chemical Compound

2D chemical structure image of 2-Thiocytosine
Chemical Formula C4H5N3S
Molecular Weight 127.1676 g/mol
IUPAC Name 6-amino-1,2-dihydropyrimidine-2-thione
SMILES String Nc1ccnc(=S)[nH]1
InChI InChI=1S/C4H5N3S/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8)
InChIKey DCPSTSVLRXOYGS-UHFFFAOYSA-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 2-Thiocytosine molecule contains a total of 13 bond(s). There are 8 non-H bond(s), 3 multiple bond(s), 3 double bond(s), 1 six-membered ring(s), 1 imine(s) (aliphatic), and 1 primary amine(s) (aliphatic). Images of the chemical structure of 2-Thiocytosine are given below:

2D chemical structure image of 2-Thiocytosine
2-dimensional (2D) chemical structure image of 2-Thiocytosine
3D chemical structure image of 2-Thiocytosine
3-dimensional (3D) chemical structure image of 2-Thiocytosine

The 2D chemical structure image of 2-Thiocytosine is also called skeletal formula, which is the standard notation for organic molecules. The carbon atoms in the chemical structure of 2-Thiocytosine 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 2-Thiocytosine 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 2-Thiocytosine. Download structure data file (SDF/MOL) file of this compound.


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Interactive 3D Visualization

For a better understanding of the chemical structure, an interactive 3D visualization of 2-Thiocytosine is provided here.

The 2-Thiocytosine 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 2-Thiocytosine 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 2-Thiocytosine 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.


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  • Name: ethanol
  • CAS #: 64-17-5
  • Formula: C2H5OH
  • Smiles: CCO
  • InChI: InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3
  • InChIKey: LFQSCWFLJHTTHZ-UHFFFAOYSA-N

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Additional Information for Identifying 2-Thiocytosine Molecule

  • SMILES (Simplified Molecular-Input Line-Entry System) string of 2-Thiocytosine

    The SMILES string of 2-Thiocytosine is Nc1ccnc(=S)[nH]1, which can be can be imported by most molecule editors for conversion back into two-dimensional drawings or three-dimensional models of the 2-Thiocytosine.

  • Structure Data File (SDF/MOL File) of 2-Thiocytosine

    The structure data file (SDF/MOL File) of 2-Thiocytosine is available for download in the SDF page of 2-Thiocytosine, which provides the information about the atoms, bonds, connectivity and coordinates of 2-Thiocytosine. The 2-Thiocytosine structure data file can be imported to most of the cheminformatics software systems and applications.

  • Chemical formula of 2-Thiocytosine

    The molecular formula of 2-Thiocytosine is available in chemical formula page of 2-Thiocytosine, which identifies each constituent element by its chemical symbol and indicates the proportionate number of atoms of each element.

  • Molecular weight of 2-Thiocytosine

    The molecular weight of 2-Thiocytosine is available in molecular weight page of 2-Thiocytosine, 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 2-Thiocytosine

    The 2-Thiocytosine compound may be called differently depending on the various different situations of industrial applications. Below are the list of the other names (synonyms) of 2-Thiocytosine including the various registry numbers, if available:

    • 140907-24-0
    • 139424-18-3
    • 139424-16-1
    • 107759-90-0
    • 2(1H)-Pyrimidinethione, 3,4-dihydro-4-imino-, (Z)- (9CI)
    • J-019158
    • I03-0727
    • C-01083
    • A821739
    • X-4248
    • 2-Pyrimidinethiol,1,4-dihydro-4-imino-
    • MFCD00057341
    • 4-Amino-2(1H)-pyrimidinethione #
    • 2(1H)-Pyrimidinethione,6-amino-
    • 6-azanyl-1H-pyrimidine-2-thione
    • OR1193T
    • 4-amino-1H-pyrimidine-2-thione
    • 4-imino-3H-pyrimidine-2-thiol
    • 4-Amino-2-sulphanylpyrimidine
    • 2-Pyrimidinethiol, 4-amino-
    • 6-Amino-2-pyrimidinethione
    • 4-Aminothio-2-pyrimidinone
    • 2-Thiocytosine, 97%
    • 139424-17-2
    • GEO-00152
    • 2(1H)-Pyrimidinethione, 6-amino-
    • 6-amino-1H-pyrimidine-2-thione
    • 4-Amino-2-thiopyrimidine
    • 4-Amino-2(1H)-pyrimidinethione
    • 2(1H)-Pyrimidinone, 4-aminothio-
    • 2(1H)-Pyrimidinethione, 4-amino-
    • Cytosine, 2-thio-
    • Cytosine, thio-
    • 4-Aminopyrimidine-2-thiol
    • Thiocytosine
    • 333-49-3
    • 4-Amino-2-mercaptopyrimidine
    • 2-Thiocytosine

2-Thiocytosine Identification Summary Frequently Asked Questions (FAQs)

What’s the chemical formula of 2-Thiocytosine?
C4H5N3S
How many atoms and what are the elements included the 2-Thiocytosine molecule?
13 atom(s) - 5 Hydrogen atom(s), 4 Carbon atom(s), 3 Nitrogen atom(s), and 1 Sulfur atom(s)
How many chemical bonds and what kind of bonds are included the 2-Thiocytosine structure?
13 bond(s) - 8 non-H bond(s), 3 multiple bond(s), 3 double bond(s), 1 six-membered ring(s), 1 imine(s) (aliphatic), and 1 primary amine(s) (aliphatic)
What’s the 2-Thiocytosine’s molecular weight?
127.1676 g/mol
What’s the SMILES code of 2-Thiocytosine?
Nc1ccnc(=S)[nH]1
What’s the InChI string of 2-Thiocytosine?
InChI=1S/C4H5N3S/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8)
What’s the InChIKey code of 2-Thiocytosine?
DCPSTSVLRXOYGS-UHFFFAOYSA-N

68 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).

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