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

C18H24N6S — CID 90667240

IUPAC1-cyano-2-[4-(5-methyl-1H-imidazol-4-yl)butyl]-3-(2-phenylsulfanylethyl)guanidine
SMILESCc1[nH]cnc1CCCC/N=C(\NC#N)NCCSc1ccccc1
InChIInChI=1S/C18H24N6S/c1-15-17(24-14-23-15)9-5-6-10-20-18(22-13-19)21-11-12-25-16-7-3-2-4-8-16/h2-4,7-8,14H,5-6,9-12H2,1H3,(H,23,24)(H2,20,21,22)
InChIKeyXNTDAAJNOPKYFY-UHFFFAOYSA-N
MW356.50 g/mol
LogP2.85
Rot. Bonds9

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

1-cyano-2-[4-(5-methyl-1H-imidazol-4-yl)butyl]-3-(2-phenylsulfanylethyl)guanidine (PubChem CID 90667240) has the molecular formula C18H24N6S and a molecular weight of 356.50 g/mol. Its IUPAC name is 1-cyano-2-[4-(5-methyl-1H-imidazol-4-yl)butyl]-3-(2-phenylsulfanylethyl)guanidine.

Molecular Properties

Compound Name1-cyano-2-[4-(5-methyl-1H-imidazol-4-yl)butyl]-3-(2-phenylsulfanylethyl)guanidine
PubChem CID90667240
Molecular FormulaC18H24N6S
Molecular Weight356.50 g/mol
Exact Mass356.18
IUPAC Name1-cyano-2-[4-(5-methyl-1H-imidazol-4-yl)butyl]-3-(2-phenylsulfanylethyl)guanidine
SMILESCc1[nH]cnc1CCCC/N=C(\NC#N)NCCSc1ccccc1
InChIInChI=1S/C18H24N6S/c1-15-17(24-14-23-15)9-5-6-10-20-18(22-13-19)21-11-12-25-16-7-3-2-4-8-16/h2-4,7-8,14H,5-6,9-12H2,1H3,(H,23,24)(H2,20,21,22)
InChIKeyXNTDAAJNOPKYFY-UHFFFAOYSA-N
XLogP2.85
TPSA88.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.50
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-cyano-2-[4-(5-methyl-1H-imidazol-4-yl)butyl]-3-(2-phenylsulfanylethyl)guanidine?
The IUPAC name of 1-cyano-2-[4-(5-methyl-1H-imidazol-4-yl)butyl]-3-(2-phenylsulfanylethyl)guanidine (CID 90667240) is 1-cyano-2-[4-(5-methyl-1H-imidazol-4-yl)butyl]-3-(2-phenylsulfanylethyl)guanidine.
What is the SMILES notation for 1-cyano-2-[4-(5-methyl-1H-imidazol-4-yl)butyl]-3-(2-phenylsulfanylethyl)guanidine?
The canonical SMILES for 1-cyano-2-[4-(5-methyl-1H-imidazol-4-yl)butyl]-3-(2-phenylsulfanylethyl)guanidine is Cc1[nH]cnc1CCCC/N=C(\NC#N)NCCSc1ccccc1.
What is the InChIKey of 1-cyano-2-[4-(5-methyl-1H-imidazol-4-yl)butyl]-3-(2-phenylsulfanylethyl)guanidine?
The InChIKey is XNTDAAJNOPKYFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N6S/c1-15-17(24-14-23-15)9-5-6-10-20-18(22-13-19)21-11-12-25-16-7-3-2-4-8-16/h2-4,7-8,14H,5-6,9-12H2,1H3,(H,23,24)(H2,20,21,22).
What are the key properties of 1-cyano-2-[4-(5-methyl-1H-imidazol-4-yl)butyl]-3-(2-phenylsulfanylethyl)guanidine?
1-cyano-2-[4-(5-methyl-1H-imidazol-4-yl)butyl]-3-(2-phenylsulfanylethyl)guanidine has a molecular weight of 356.50 g/mol, XLogP of 2.85, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-2-[4-(5-methyl-1H-imidazol-4-yl)butyl]-3-(2-phenylsulfanylethyl)guanidine is sourced from PubChem (CID 90667240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).