1-(2-Chloro-5-pyridylmethyl)-2-methyl-3-nitroisothiourea
Basic information
- Standard SMILES
CSC(=N[N+](=O)[O-])NCc1ccc(Cl)nc1- InChIKey
GFUTVNSURLQJRA-UHFFFAOYSA-N- Molecular formula
- C8H9ClN4O2S
- Average molar mass
- 260.7 g/mol
- Monoisotopic mass
- 260.0134744
Names & identifiers
- Preferred name
- 1-(2-Chloro-5-pyridylmethyl)-2-methyl-3-nitroisothiourea
- IUPAC
- methyl N-[(6-chloro-3-pyridinyl)methyl]-N'-nitrocarbamimidothioate
Names & synonyms
SCHEMBL2958539GFUTVNSURLQJRA-UHFFFAOYSA-N1-(2-chloro-5-pyridylmethyl)-2-methyl-3-nitroisothioureaN-(6-chloro-3-pyridylmethyl)-S-methyl-N'-nitroisothiourea
Database identifiers
- PubChem CID
- 136136197
Properties
Computed structural properties
- XLogP
- 2.3
- Topological polar surface area
- 108 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 271
Related reactions
13 records
Compound notes
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