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

C18H24N6S — CID 90667237

IUPAC1-cyano-2-[4-(2-methyl-1H-imidazol-5-yl)butyl]-3-(2-phenylsulfanylethyl)guanidine
SMILESCc1ncc(CCCC/N=C(\NC#N)NCCSc2ccccc2)[nH]1
InChIInChI=1S/C18H24N6S/c1-15-22-13-16(24-15)7-5-6-10-20-18(23-14-19)21-11-12-25-17-8-3-2-4-9-17/h2-4,8-9,13H,5-7,10-12H2,1H3,(H,22,24)(H2,20,21,23)
InChIKeyZIHJEHFTDUKNGR-UHFFFAOYSA-N
MW356.50 g/mol
LogP2.85
Rot. Bonds9

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

1-cyano-2-[4-(2-methyl-1H-imidazol-5-yl)butyl]-3-(2-phenylsulfanylethyl)guanidine (PubChem CID 90667237) has the molecular formula C18H24N6S and a molecular weight of 356.50 g/mol. Its IUPAC name is 1-cyano-2-[4-(2-methyl-1H-imidazol-5-yl)butyl]-3-(2-phenylsulfanylethyl)guanidine.

Molecular Properties

Compound Name1-cyano-2-[4-(2-methyl-1H-imidazol-5-yl)butyl]-3-(2-phenylsulfanylethyl)guanidine
PubChem CID90667237
Molecular FormulaC18H24N6S
Molecular Weight356.50 g/mol
Exact Mass356.18
IUPAC Name1-cyano-2-[4-(2-methyl-1H-imidazol-5-yl)butyl]-3-(2-phenylsulfanylethyl)guanidine
SMILESCc1ncc(CCCC/N=C(\NC#N)NCCSc2ccccc2)[nH]1
InChIInChI=1S/C18H24N6S/c1-15-22-13-16(24-15)7-5-6-10-20-18(23-14-19)21-11-12-25-17-8-3-2-4-9-17/h2-4,8-9,13H,5-7,10-12H2,1H3,(H,22,24)(H2,20,21,23)
InChIKeyZIHJEHFTDUKNGR-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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2-(4-tert-Butylphenylthio)ethyl)-1H-imidazole
CID 46222048
4-[(thiophen-2-yl)methyl]-1H-imidazole hydrochloride
CID 49861211
4-[2-(3-Trifluoromethyl-phenylsulfanyl)-ethyl]-1H-imidazole
CID 11149952
3-(1H-imidazol-5-yl)propyl N'-(4-phenylbutyl)carbamimidothioate
CID 10041484
4-[3-(3-Trifluoromethyl-phenylsulfanyl)-propyl]-1H-imidazole
CID 11185277
N-(1H-imidazol-5-ylmethyl)-2-methylsulfanylaniline
CID 44343410
4-((1H-imidazol-4-yl)methyl)-1-(3-(phenylsulfonyl)propyl)piperidine
CID 44406413
1-cyano-2-[4-(1H-imidazol-5-yl)butyl]-3-(2-phenylsulfanylethyl)guanidine
CID 44478385
4-(2-(4-Trifluoromethylphenylamino)ethyl)-1H-imidazole
CID 46888006
4-[1-(1H-imidazol-5-yl)-2-[4-(trifluoromethyl)phenyl]sulfanylethyl]piperidine
CID 46929447
4-(2-(4-tert-Butylphenylthio)-1-(1H-imidazol-4-yl)ethyl)piperidine
CID 46929548
(S)-4-(1-(1H-Imidazol-4-yl)-2-(4-(trifluoromethyl)phenylthio)-ethyl)piperidine
CID 46929647

Frequently Asked Questions

What is the IUPAC name of 1-cyano-2-[4-(2-methyl-1H-imidazol-5-yl)butyl]-3-(2-phenylsulfanylethyl)guanidine?
The IUPAC name of 1-cyano-2-[4-(2-methyl-1H-imidazol-5-yl)butyl]-3-(2-phenylsulfanylethyl)guanidine (CID 90667237) is 1-cyano-2-[4-(2-methyl-1H-imidazol-5-yl)butyl]-3-(2-phenylsulfanylethyl)guanidine.
What is the SMILES notation for 1-cyano-2-[4-(2-methyl-1H-imidazol-5-yl)butyl]-3-(2-phenylsulfanylethyl)guanidine?
The canonical SMILES for 1-cyano-2-[4-(2-methyl-1H-imidazol-5-yl)butyl]-3-(2-phenylsulfanylethyl)guanidine is Cc1ncc(CCCC/N=C(\NC#N)NCCSc2ccccc2)[nH]1.
What is the InChIKey of 1-cyano-2-[4-(2-methyl-1H-imidazol-5-yl)butyl]-3-(2-phenylsulfanylethyl)guanidine?
The InChIKey is ZIHJEHFTDUKNGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N6S/c1-15-22-13-16(24-15)7-5-6-10-20-18(23-14-19)21-11-12-25-17-8-3-2-4-9-17/h2-4,8-9,13H,5-7,10-12H2,1H3,(H,22,24)(H2,20,21,23).
What are the key properties of 1-cyano-2-[4-(2-methyl-1H-imidazol-5-yl)butyl]-3-(2-phenylsulfanylethyl)guanidine?
1-cyano-2-[4-(2-methyl-1H-imidazol-5-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-(2-methyl-1H-imidazol-5-yl)butyl]-3-(2-phenylsulfanylethyl)guanidine is sourced from PubChem (CID 90667237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).