Basic information
- CAS
1450-88-0- Standard SMILES
S=c1cc(S)nc[nH]1- InChIKey
SMRZXQLPBYIIND-UHFFFAOYSA-N- Molecular formula
- C4H4N2S2
- Average molar mass
- 144.2 g/mol
- Monoisotopic mass
- 143.98159048
Names & identifiers
- Preferred name
- 4,6-Pyrimidinedithiol
- IUPAC
- 4-sulfanyl-1H-pyrimidine-6-thione
- English name
- 4(1H)-Pyrimidinethione, 6-mercapto- (9CI)
- Molecular formula
- C4H4N2S2
- Molecular weight
- 144.22
Names & synonyms
1450-88-04,6-Pyrimidinedithiol4(1H)-Pyrimidinethione, 6-mercapto- (9CI)4,6-dimercaptopyrimidineNSC 43011NSC-430114(1H)-Pyrimidinethione, 6-mercapto-ST507696934-sulfanyl-1H-pyrimidine-6-thioneNSC43011pyrimidine-4,6-dithiolpyrimidine, 4,6-dimercapto-
Show more names
PC566E2X2XSCHEMBL1156095SCHEMBL8751994SCHEMBL11739075DTXSID903983076-Mercapto-4(3H)-pyrimidinethione6-sulfanylpyrimidine-4(3H)-thione4(3H)-Pyrimidinethione, 6-mercapto-
Database identifiers
- CAS
1450-88-0- PubChem CID
- 3971124
- DTXSID
DTXSID90398307- UNII
- PC566E2X2X
Properties
Computed structural properties
- XLogP
- 0.2
- Topological polar surface area
- 57.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 8
- Formal charge
- 0
- Complexity
- 171
Physicochemical properties
- Melting point
- 250 · 250-252 °C(Solv: water (7732-18-5))
- Boiling point
- 237.8 · 237.8±50.0 °C(Predicted)
- Density
- 1.52 · 1.52±0.1 g/cm3(Predicted)
- pka
- 5.82 · 5.82±0.10(Predicted)
Chemistry & industry
Suppliers1 total
CHEMSTEP[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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