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Molecule
2-Thiocytosine
CAS: 333-49-3 · C4H5N3S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 333-49-3
- Molecular Formula
- C4H5N3S
- Molecular Mass
- 127.17 g/mol
Identifiers
CAS Registry Number
333-49-3
SMILES
N=c1ccnc(S)[nH]1
InChI Key
DCPSTSVLRXOYGS-UHFFFAOYSA-N
InChI
InChI=1S/C4H5N3S/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8)
Names and Synonyms
- 2-Thiocytosine Systematic Name
- 2(1H)-Pyrimidinethione, 6-amino- Synonym
- 2(1H)-Pyrimidinethione, 4-amino- Synonym
- 6-Amino-2(1H)-pyrimidinethione Synonym
- 2-Thiocytosine Synonym
- Thiocytosine Synonym
- 2(1H)-Pyrimidinone, 4-aminothio- Synonym
- 4-Amino-2-mercaptopyrimidine Synonym
- 4-Amino-2-pyrimidinethiol Synonym
- NSC 211571 Synonym
- NSC 45755 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 127.17 g/mol | CAS Common Chemistry |
| 127.172 g/mol | RDKit | |
| 127.165 g/mol | chempirical lib | |
| Canonical SMILES | S=C1N=CC=C(N)N1 | CAS Common Chemistry |
| InChI | InChI=1S/C4H5N3S/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8) | CAS Common Chemistry |
| InChI Key | InChIKey=DCPSTSVLRXOYGS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 285-290 °C @ Solvent: Water | CAS Common Chemistry |
| Name | 2-Thiocytosine | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 52.53 Ų | RDKit |
| LogP | 0.17787000000000008 | RDKit |
| 0.1779 | RDKit | |
| Molar Refractivity | 31.694399999999998 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 127.02041815999999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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120
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 127.17 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H5N3S.
