N'-Cyano-N-methyl-N''-(2-(((4-methyl-1H-imidazol-5-yl)methyl)thio)ethyl)-N-nitrosoguanidine
Basic information
- CAS
73785-40-7- Standard SMILES
Cc1[nH]cnc1CSCCN=C(NC#N)N(C)N=O- InChIKey
LFTUYYPQNCJQGN-UHFFFAOYSA-N- Molecular formula
- C10H15N7OS
- Average molar mass
- 281.34 g/mol
- Monoisotopic mass
- 281.1058793
Overview
possible metabolite of cimetidine
Names & identifiers
- Preferred name
- N'-Cyano-N-methyl-N''-(2-(((4-methyl-1H-imidazol-5-yl)methyl)thio)ethyl)-N-nitrosoguanidine
- IUPAC
- 3-cyano-1-methyl-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-1-nitrosoguanidine
- English name
- nitrosocimetidine
- Molecular formula
- C10H15N7OS
- Molecular weight
- 281.34
Names & synonyms
N-NitrosocimetidineNitrosocimetidine73785-40-75CXR4RUT8VDTXSID7021025Guanidine, N'-cyano-N-methyl-N''-(2-(((5-methyl-1H-imidazol-4-yl)methyl)thio)ethyl)-N-nitroso-N'-Cyano-N-methyl-N''-(2-(((4-methyl-1H-imidazol-5-yl)methyl)thio)ethyl)-N-nitrosoguanidineN'-Cyano-N-methyl-N''-[2-[[(4-methyl-1H-imidazol-5-yl)methyl]thio]ethyl]-N-nitrosoguanidineRefChem:821240DTXCID7010253-cyano-1-methyl-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-1-nitrosoguanidineNitrocimetidine
Show more names
N1-Nitroso Cimetidine3-Cyano-1-methyl-2-[2-[[(5-methyl-1H-imidazol-4-yl)methyl]thio]ethyl]-1-nitrosoguanidine(Z)-2-cyano-1-methyl-3-(2-(((5-methyl-1H-imidazol-4-yl)methyl)thio)ethyl)-1-nitrosoguanidine
N''-cyano-N-methyl-N'-(2-{[(5-methyl-1H-imidazol-4-yl)methyl]sulfanyl}ethyl)-N-nitrosoguanidineCCRIS 1952Nitrosocimetidine, N-N-Nitroso Cimetidine 12-cyano-1-methyl-3-(2-{[(4-methyl-1H-imidazol-5-yl)methyl]thio}ethyl)-1-nitrosoguanidineGuanidine, 2-cyano-1-methyl-3-(2-(((5-methylimidazol-4-yl)methyl)thio)ethyl)-1-nitroso-Guanidine, N'-cyano-N-methyl-N''-[2-[[(4-methyl-1H-imidazol-5-yl)methyl]thio]ethyl]-N-nitroso-N''-Cyano-N-methyl-N'-(2-{[(4-methyl-1H-imidazol-5-yl)methyl]sulfanyl}ethyl)-N-nitrosoguanidine
Properties
Computed structural properties
- XLogP
- 0.7
- Topological polar surface area
- 135 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 7
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 366
Physicochemical properties
- Melting point
- 23 · 23-28 °C
- Boiling point
- 493.9 · 493.9±55.0 °C(Predicted)
- Density
- 1.3207 · 1.3207 (rough estimate)
- refractive index
- 1.74 · 1.7400 (estimate)
- pka
- 14.11 · 14.11±0.10(Predicted)
- Toxicity
- 1 mg/plate · mma-sat 1 mg/plate TOLED5 12,281,82
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P203, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P318, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- Toxicity
- mma-sat 1 mg/plate TOLED5 12,281,82
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Compound notes
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