Basic information
- CAS
639858-73-4- Standard SMILES
NC(=S)Nc1ccc(C(=O)O)cn1- InChIKey
ZOXCEGKKSYPUJH-UHFFFAOYSA-N- Molecular formula
- C7H7N3O2S
- Average molar mass
- 197.22 g/mol
- Monoisotopic mass
- 197.02589746
Names & identifiers
- Preferred name
- 6-(Carbamothioylamino)pyridine-3-carboxylic acid
- IUPAC
- 6-(carbamothioylamino)pyridine-3-carboxylic acid
- English name
- 3-Pyridinecarboxylicacid,6-[(aminothioxomethyl)amino]-(9CI)
- Molecular formula
- C7H7N3O2S
- Molecular weight
- 197.21
Names & synonyms
639858-73-46-Thioureidonicotinic acid6-(CARBAMOTHIOYLAMINO)PYRIDINE-3-CARBOXYLIC ACID6-[(aminothioxomethyl)amino]-3-Pyridinecarboxylic acid6-thioureido-nicotinic acid6-ThioureidonicotinicacidSCHEMBL2863008DTXSID70621584ZOXCEGKKSYPUJH-UHFFFAOYSA-NDB-0734243-Pyridinecarboxylic acid, 6-[(aminothioxomethyl)amino]-3-Pyridinecarboxylicacid,6-[(aminothioxomethyl)amino]-(9CI)
Database identifiers
- CAS
639858-73-4- PubChem CID
- 22019093
- DTXSID
DTXSID70621584
Properties
Computed structural properties
- XLogP
- -0.1
- Topological polar surface area
- 120 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 222
Physicochemical properties
- Boiling point
- 430.8 · 430.8±55.0 °C(Predicted)
- Density
- 1.599 · 1.599±0.06 g/cm3(Predicted)
- pka
- 3.31 · 3.31±0.10(Predicted)
Chemistry & industry
Suppliers2 total
CHEMSTEP[email protected]
德拜科技有限公司00852-2521 1836
Related reactions
2 records
Compound notes
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