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2-Thiocytosine
CAS: 333-49-3 | C4H5N3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
333-49-3
Molecular Formula:
C4H5N3S
Molecular Mass:
127.17 g/mol
Names and Synonyms:
2-Thiocytosine
2(1H)-Pyrimidinethione, 6-amino-
2(1H)-Pyrimidinethione, 4-amino-
6-Amino-2(1H)-pyrimidinethione
2-Thiocytosine
Thiocytosine
2(1H)-Pyrimidinone, 4-aminothio-
4-Amino-2-mercaptopyrimidine
4-Amino-2-pyrimidinethiol
NSC 211571
NSC 45755
Identifiers:
SMILES:
N=c1ccnc(S)[nH]1
InChI:
InChI=1S/C4H5N3S/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8)
Key Properties
Melting Point
285-290 °C @ Solvent: Water
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 127.17 g/mol | CAS Common Chemistry |
| 127.172 g/mol | RDKit | |
| 127.02041815999999 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 31.694399999999998 | RDKit |
