Basic information
- CAS
104057-02-5- Standard SMILES
CN=C(NC#N)NCCSCc1nccn1C- InChIKey
MSVRYDHETRIKBH-UHFFFAOYSA-N- Molecular formula
- C10H16N6S
- Average molar mass
- 252.34 g/mol
- Monoisotopic mass
- 252.11571571
Overview
structure given in first source
Names & identifiers
- Preferred name
- Isocimetidine
- IUPAC
- 1-cyano-2-methyl-3-[2-[(1-methylimidazol-2-yl)methylsulfanyl]ethyl]guanidine
- English name
- isocimetidine
- Molecular formula
- C10H16N6S
- Molecular weight
- 252.33924
Names & synonyms
Isocimetidine104057-02-5DTXSID201462322-((2-N'-Cyano-N''-methylguanidino)ethylmercaptomethyl)-1-methylimidazoleRefChem:149185DTXCID6068723SCHEMBL11356878SCHEMBL11356880SCHEMBL11373131N-Cyano-N'-methyl-N''-(2-(((1-methyl-1H-imidazol-2-yl)methyl)thio)ethyl)guanidineGuanidine, N-cyano-N'-methyl-N''-(2-(((1-methyl-1H-imidazol-2-yl)methyl)thio)ethyl)-N-Cyano-N''-methyl-N'-(2-{[(1-methyl-1H-imidazol-2-yl)methyl]sulfanyl}ethyl)guanidine
Database identifiers
- CAS
104057-02-5- PubChem CID
- 128486
- DTXSID
DTXSID20146232
Properties
Computed structural properties
- XLogP
- -0.1
- Topological polar surface area
- 103 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 7
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 296
Chemistry & industry
Suppliers1 total
济南思考化学有限公司0531-0000 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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