SDF/Mol File of 2-Thiocytosine (C4H5N3S)

Structure Data File (SDF/MOL File) Description

---

chemical table area

Search Another SDF·MOL File

Enter another compound to search for SDF·MOL file:

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:

Additional Information for Identifying 2-Thiocytosine Molecule

• Chemical structure of 2-Thiocytosine

  By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of 2-Thiocytosine is available in chemical structure page of 2-Thiocytosine, which specifies the molecular geometry, i.e., the spatial arrangement of atoms and the chemical bonds that hold the atoms together.

• 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 masses of each constituent element multiplied by the number of atoms of that element.

• Chemical formula of 2-Thiocytosine

  The chemical formula of 2-Thiocytosine is given 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.

• InChI (IUPAC International Chemical Identifier) information of 2-Thiocytosine

  An alternative way of expressing structural information in text format is InChI. The full standard InChI of 2-Thiocytosine is:

  InChI=1S/C4H5N3S/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8)

  It can provide a standard way to encode the molecular information of 2-Thiocytosine to facilitate the search for the compound information in databases and on the web.

  The condensed, 27 character standard InChIKey (hashed version of the full standard InChI) of 2-Thiocytosine is:

  InChIKey=DCPSTSVLRXOYGS-UHFFFAOYSA-N

  The InChIKey may allow easier web searches for 2-Thiocytosine, but it needs to be linked to the full InChI to get back to the original structure of the 2-Thiocytosine since the full standard InChI cannot be reconstructed from the InChIKey.

• Other names (synonyms) or registry numbers of 2-Thiocytosine

  The 2-Thiocytosine compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of 2-Thiocytosine including the registry numbers are listed below, 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 2-Thiocytosine formula?
C4H5N3S
How many atoms and what elements are included in 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 in 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 molar mass?
127.1676 g/mol
What’s the SMILES structure of 2-Thiocytosine?
Nc1ccnc(=S)[nH]1
What’s the InChI code 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 format of 2-Thiocytosine?
DCPSTSVLRXOYGS-UHFFFAOYSA-N

47 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).