1-cyano-2-methyl-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine

C10H16N6S — CID 2756

IUPAC1-cyano-2-methyl-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine
SMILESC/N=C(\NC#N)NCCSCc1nc[nH]c1C
InChIInChI=1S/C10H16N6S/c1-8-9(16-7-15-8)5-17-4-3-13-10(12-2)14-6-11/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14)
InChIKeyAQIXAKUUQRKLND-UHFFFAOYSA-N
MW252.35 g/mol
LogP0.60
Rot. Bonds5

About 1-cyano-2-methyl-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine

1-cyano-2-methyl-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine (PubChem CID 2756) has the molecular formula C10H16N6S and a molecular weight of 252.35 g/mol. Its IUPAC name is 1-cyano-2-methyl-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine.

Molecular Properties

Compound Name1-cyano-2-methyl-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine
PubChem CID2756
Molecular FormulaC10H16N6S
Molecular Weight252.35 g/mol
Exact Mass252.12
IUPAC Name1-cyano-2-methyl-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine
SMILESC/N=C(\NC#N)NCCSCc1nc[nH]c1C
InChIInChI=1S/C10H16N6S/c1-8-9(16-7-15-8)5-17-4-3-13-10(12-2)14-6-11/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14)
InChIKeyAQIXAKUUQRKLND-UHFFFAOYSA-N
XLogP0.60
TPSA88.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 50.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

Metiamide
CID 1548992
Cimetidine Hydrochloride
CID 50963
N'-Cyano-N-methyl-N''-(2-(((4-methyl-1H-imidazol-5-yl)methyl)thio)ethyl)-N-nitrosoguanidine
CID 52445
4,5-Dimethyl-1H-imidazole
CID 75306
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

Frequently Asked Questions

What is the IUPAC name of 1-cyano-2-methyl-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine?
The IUPAC name of 1-cyano-2-methyl-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine (CID 2756) is 1-cyano-2-methyl-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine.
What is the SMILES notation for 1-cyano-2-methyl-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine?
The canonical SMILES for 1-cyano-2-methyl-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine is C/N=C(\NC#N)NCCSCc1nc[nH]c1C.
What is the InChIKey of 1-cyano-2-methyl-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine?
The InChIKey is AQIXAKUUQRKLND-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N6S/c1-8-9(16-7-15-8)5-17-4-3-13-10(12-2)14-6-11/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14).
What are the key properties of 1-cyano-2-methyl-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine?
1-cyano-2-methyl-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine has a molecular weight of 252.35 g/mol, XLogP of 0.60, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-2-methyl-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine is sourced from PubChem (CID 2756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).