1-cyclopentyl-2-methyl-3-(3-phenylsulfanylpropyl)guanidine

C16H25N3S — CID 110990963

IUPAC1-cyclopentyl-2-methyl-3-(3-phenylsulfanylpropyl)guanidine
SMILESC/N=C(\NCCCSc1ccccc1)NC1CCCC1
InChIInChI=1S/C16H25N3S/c1-17-16(19-14-8-5-6-9-14)18-12-7-13-20-15-10-3-2-4-11-15/h2-4,10-11,14H,5-9,12-13H2,1H3,(H2,17,18,19)
InChIKeyDEKXLSIKXHSRMU-UHFFFAOYSA-N
MW291.46 g/mol
LogP3.28
Rot. Bonds6

About 1-cyclopentyl-2-methyl-3-(3-phenylsulfanylpropyl)guanidine

1-cyclopentyl-2-methyl-3-(3-phenylsulfanylpropyl)guanidine (PubChem CID 110990963) has the molecular formula C16H25N3S and a molecular weight of 291.46 g/mol. Its IUPAC name is 1-cyclopentyl-2-methyl-3-(3-phenylsulfanylpropyl)guanidine.

Molecular Properties

Compound Name1-cyclopentyl-2-methyl-3-(3-phenylsulfanylpropyl)guanidine
PubChem CID110990963
Molecular FormulaC16H25N3S
Molecular Weight291.46 g/mol
Exact Mass291.18
IUPAC Name1-cyclopentyl-2-methyl-3-(3-phenylsulfanylpropyl)guanidine
SMILESC/N=C(\NCCCSc1ccccc1)NC1CCCC1
InChIInChI=1S/C16H25N3S/c1-17-16(19-14-8-5-6-9-14)18-12-7-13-20-15-10-3-2-4-11-15/h2-4,10-11,14H,5-9,12-13H2,1H3,(H2,17,18,19)
InChIKeyDEKXLSIKXHSRMU-UHFFFAOYSA-N
XLogP3.28
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.46
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 1-cyclopentyl-2-methyl-3-(3-phenylsulfanylpropyl)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-methyl-1-(3-phenylsulfanylpropyl)-3-(1-propylpiperidin-4-yl)guanidine
CID 111018217
1-cyclopentyl-2-methyl-3-[2-(4-methylphenyl)sulfanylethyl]guanidine;hydroiodide
CID 110992038
1-(2-methoxyethyl)-2-methyl-3-(3-phenylsulfanylpropyl)guanidine
CID 110940746
1-(1-benzylpiperidin-4-yl)-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 110987009
N-cyclohexyl-2-[[N-[3-(4-fluorophenyl)sulfanylpropyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111311362
2-methyl-1-(2-methylcyclopropyl)-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111373074
1-tert-butyl-2-methyl-3-(3-phenylsulfanylpropyl)guanidine;hydroiodide
CID 110965595
1-[3-(benzenesulfonyl)propyl]-3-cyclohexyl-2-methylguanidine
CID 110957518
1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111316397
1-[2-[benzyl(methyl)amino]ethyl]-3-cyclohexyl-2-methylguanidine
CID 110956986
1-cyclopropyl-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 75532438
1-(3-ethoxypropyl)-2-methyl-3-(2-phenylsulfanylethyl)guanidine
CID 111223099

Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-2-methyl-3-(3-phenylsulfanylpropyl)guanidine?
The IUPAC name of 1-cyclopentyl-2-methyl-3-(3-phenylsulfanylpropyl)guanidine (CID 110990963) is 1-cyclopentyl-2-methyl-3-(3-phenylsulfanylpropyl)guanidine.
What is the SMILES notation for 1-cyclopentyl-2-methyl-3-(3-phenylsulfanylpropyl)guanidine?
The canonical SMILES for 1-cyclopentyl-2-methyl-3-(3-phenylsulfanylpropyl)guanidine is C/N=C(\NCCCSc1ccccc1)NC1CCCC1.
What is the InChIKey of 1-cyclopentyl-2-methyl-3-(3-phenylsulfanylpropyl)guanidine?
The InChIKey is DEKXLSIKXHSRMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3S/c1-17-16(19-14-8-5-6-9-14)18-12-7-13-20-15-10-3-2-4-11-15/h2-4,10-11,14H,5-9,12-13H2,1H3,(H2,17,18,19).
What are the key properties of 1-cyclopentyl-2-methyl-3-(3-phenylsulfanylpropyl)guanidine?
1-cyclopentyl-2-methyl-3-(3-phenylsulfanylpropyl)guanidine has a molecular weight of 291.46 g/mol, XLogP of 3.28, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-2-methyl-3-(3-phenylsulfanylpropyl)guanidine is sourced from PubChem (CID 110990963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).