N'-Cyano-N-methyl-N''-(2-(((4-methyl-1H-imidazol-5-yl)methyl)thio)ethyl)-N-nitrosoguanidine

C10H15N7OS — CID 52445

IUPAC3-cyano-1-methyl-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-1-nitrosoguanidine
SMILESCC1=C(N=CN1)CSCCN=C(NC#N)N(C)N=O
InChIInChI=1S/C10H15N7OS/c1-8-9(15-7-14-8)5-19-4-3-12-10(13-6-11)17(2)16-18/h7H,3-5H2,1-2H3,(H,12,13)(H,14,15)
InChIKeyLFTUYYPQNCJQGN-UHFFFAOYSA-N
MW281.34 g/mol
LogP0.70
Rot. Bonds7

About N'-Cyano-N-methyl-N''-(2-(((4-methyl-1H-imidazol-5-yl)methyl)thio)ethyl)-N-nitrosoguanidine

N'-Cyano-N-methyl-N''-(2-(((4-methyl-1H-imidazol-5-yl)methyl)thio)ethyl)-N-nitrosoguanidine (PubChem CID 52445) has the molecular formula C10H15N7OS and a molecular weight of 281.34 g/mol. Its IUPAC name is 3-cyano-1-methyl-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-1-nitrosoguanidine.

Molecular Properties

Compound NameN'-Cyano-N-methyl-N''-(2-(((4-methyl-1H-imidazol-5-yl)methyl)thio)ethyl)-N-nitrosoguanidine
PubChem CID52445
Molecular FormulaC10H15N7OS
Molecular Weight281.34 g/mol
Exact Mass281.11
IUPAC Name3-cyano-1-methyl-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-1-nitrosoguanidine
SMILESCC1=C(N=CN1)CSCCN=C(NC#N)N(C)N=O
InChIInChI=1S/C10H15N7OS/c1-8-9(15-7-14-8)5-19-4-3-12-10(13-6-11)17(2)16-18/h7H,3-5H2,1-2H3,(H,12,13)(H,14,15)
InChIKeyLFTUYYPQNCJQGN-UHFFFAOYSA-N
XLogP0.70
TPSA135.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity366

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.34
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imidazole_B(2)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

Cimetidine
CID 2756
Metiamide
CID 1548992
Cimetidine Hydrochloride
CID 50963
Etintidine Hydrochloride
CID 135413502
Etintidine
CID 135413503
2-(((4-Methyl-1H-imidazol-5-yl)methyl)thio)ethan-1-amine hydrochloride
CID 6603209
3-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]propanimidoylurea;dihydrochloride
CID 137629414
Cimetidine sulfoxide
CID 62949
4-(((2-Aminoethyl)thio)methyl)-5-methylimidazole
CID 665568
Cimetidine dihydrochloride imp D
CID 12923393
2-(((5-Methyl-1H-imidazol-4-yl)methyl)thio)ethylamine dihydrochloride
CID 3015999
1,2-bis[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine;trihydrochloride
CID 13499415

Frequently Asked Questions

What is the IUPAC name of N'-Cyano-N-methyl-N''-(2-(((4-methyl-1H-imidazol-5-yl)methyl)thio)ethyl)-N-nitrosoguanidine?
The IUPAC name of N'-Cyano-N-methyl-N''-(2-(((4-methyl-1H-imidazol-5-yl)methyl)thio)ethyl)-N-nitrosoguanidine (CID 52445) is 3-cyano-1-methyl-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-1-nitrosoguanidine.
What is the SMILES notation for N'-Cyano-N-methyl-N''-(2-(((4-methyl-1H-imidazol-5-yl)methyl)thio)ethyl)-N-nitrosoguanidine?
The canonical SMILES for N'-Cyano-N-methyl-N''-(2-(((4-methyl-1H-imidazol-5-yl)methyl)thio)ethyl)-N-nitrosoguanidine is CC1=C(N=CN1)CSCCN=C(NC#N)N(C)N=O.
What is the InChIKey of N'-Cyano-N-methyl-N''-(2-(((4-methyl-1H-imidazol-5-yl)methyl)thio)ethyl)-N-nitrosoguanidine?
The InChIKey is LFTUYYPQNCJQGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N7OS/c1-8-9(15-7-14-8)5-19-4-3-12-10(13-6-11)17(2)16-18/h7H,3-5H2,1-2H3,(H,12,13)(H,14,15).
What are the key properties of N'-Cyano-N-methyl-N''-(2-(((4-methyl-1H-imidazol-5-yl)methyl)thio)ethyl)-N-nitrosoguanidine?
N'-Cyano-N-methyl-N''-(2-(((4-methyl-1H-imidazol-5-yl)methyl)thio)ethyl)-N-nitrosoguanidine has a molecular weight of 281.34 g/mol, XLogP of 0.70, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-Cyano-N-methyl-N''-(2-(((4-methyl-1H-imidazol-5-yl)methyl)thio)ethyl)-N-nitrosoguanidine is sourced from PubChem (CID 52445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).