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

C17H22N6S — CID 90667239

IUPAC1-cyano-2-[3-(2-methyl-1H-imidazol-5-yl)propyl]-3-(2-phenylsulfanylethyl)guanidine
SMILESCc1ncc(CCC/N=C(\NC#N)NCCSc2ccccc2)[nH]1
InChIInChI=1S/C17H22N6S/c1-14-21-12-15(23-14)6-5-9-19-17(22-13-18)20-10-11-24-16-7-3-2-4-8-16/h2-4,7-8,12H,5-6,9-11H2,1H3,(H,21,23)(H2,19,20,22)
InChIKeyGXMHMYPDQCEMKW-UHFFFAOYSA-N
MW342.47 g/mol
LogP2.46
Rot. Bonds8

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

1-cyano-2-[3-(2-methyl-1H-imidazol-5-yl)propyl]-3-(2-phenylsulfanylethyl)guanidine (PubChem CID 90667239) has the molecular formula C17H22N6S and a molecular weight of 342.47 g/mol. Its IUPAC name is 1-cyano-2-[3-(2-methyl-1H-imidazol-5-yl)propyl]-3-(2-phenylsulfanylethyl)guanidine.

Molecular Properties

Compound Name1-cyano-2-[3-(2-methyl-1H-imidazol-5-yl)propyl]-3-(2-phenylsulfanylethyl)guanidine
PubChem CID90667239
Molecular FormulaC17H22N6S
Molecular Weight342.47 g/mol
Exact Mass342.16
IUPAC Name1-cyano-2-[3-(2-methyl-1H-imidazol-5-yl)propyl]-3-(2-phenylsulfanylethyl)guanidine
SMILESCc1ncc(CCC/N=C(\NC#N)NCCSc2ccccc2)[nH]1
InChIInChI=1S/C17H22N6S/c1-14-21-12-15(23-14)6-5-9-19-17(22-13-18)20-10-11-24-16-7-3-2-4-8-16/h2-4,7-8,12H,5-6,9-11H2,1H3,(H,21,23)(H2,19,20,22)
InChIKeyGXMHMYPDQCEMKW-UHFFFAOYSA-N
XLogP2.46
TPSA88.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.47
LogP ≤ 52.46
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-[3-(2-methyl-1H-imidazol-5-yl)propyl]-3-(2-phenylsulfanylethyl)guanidine?
The IUPAC name of 1-cyano-2-[3-(2-methyl-1H-imidazol-5-yl)propyl]-3-(2-phenylsulfanylethyl)guanidine (CID 90667239) is 1-cyano-2-[3-(2-methyl-1H-imidazol-5-yl)propyl]-3-(2-phenylsulfanylethyl)guanidine.
What is the SMILES notation for 1-cyano-2-[3-(2-methyl-1H-imidazol-5-yl)propyl]-3-(2-phenylsulfanylethyl)guanidine?
The canonical SMILES for 1-cyano-2-[3-(2-methyl-1H-imidazol-5-yl)propyl]-3-(2-phenylsulfanylethyl)guanidine is Cc1ncc(CCC/N=C(\NC#N)NCCSc2ccccc2)[nH]1.
What is the InChIKey of 1-cyano-2-[3-(2-methyl-1H-imidazol-5-yl)propyl]-3-(2-phenylsulfanylethyl)guanidine?
The InChIKey is GXMHMYPDQCEMKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6S/c1-14-21-12-15(23-14)6-5-9-19-17(22-13-18)20-10-11-24-16-7-3-2-4-8-16/h2-4,7-8,12H,5-6,9-11H2,1H3,(H,21,23)(H2,19,20,22).
What are the key properties of 1-cyano-2-[3-(2-methyl-1H-imidazol-5-yl)propyl]-3-(2-phenylsulfanylethyl)guanidine?
1-cyano-2-[3-(2-methyl-1H-imidazol-5-yl)propyl]-3-(2-phenylsulfanylethyl)guanidine has a molecular weight of 342.47 g/mol, XLogP of 2.46, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-2-[3-(2-methyl-1H-imidazol-5-yl)propyl]-3-(2-phenylsulfanylethyl)guanidine is sourced from PubChem (CID 90667239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).