1-cyclopentyl-2-methyl-3-[2-(4-methylphenyl)sulfanylethyl]guanidine;hydroiodide

C16H26IN3S — CID 110992038

IUPAC1-cyclopentyl-2-methyl-3-[2-(4-methylphenyl)sulfanylethyl]guanidine;hydroiodide
SMILESC/N=C(\NCCSc1ccc(C)cc1)NC1CCCC1.I
InChIInChI=1S/C16H25N3S.HI/c1-13-7-9-15(10-8-13)20-12-11-18-16(17-2)19-14-5-3-4-6-14;/h7-10,14H,3-6,11-12H2,1-2H3,(H2,17,18,19);1H
InChIKeyIQXPZNZNQVKROC-UHFFFAOYSA-N
MW419.38 g/mol
LogP3.81
Rot. Bonds5

About 1-cyclopentyl-2-methyl-3-[2-(4-methylphenyl)sulfanylethyl]guanidine;hydroiodide

1-cyclopentyl-2-methyl-3-[2-(4-methylphenyl)sulfanylethyl]guanidine;hydroiodide (PubChem CID 110992038) has the molecular formula C16H26IN3S and a molecular weight of 419.38 g/mol. Its IUPAC name is 1-cyclopentyl-2-methyl-3-[2-(4-methylphenyl)sulfanylethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-cyclopentyl-2-methyl-3-[2-(4-methylphenyl)sulfanylethyl]guanidine;hydroiodide
PubChem CID110992038
Molecular FormulaC16H26IN3S
Molecular Weight419.38 g/mol
Exact Mass419.09
IUPAC Name1-cyclopentyl-2-methyl-3-[2-(4-methylphenyl)sulfanylethyl]guanidine;hydroiodide
SMILESC/N=C(\NCCSc1ccc(C)cc1)NC1CCCC1.I
InChIInChI=1S/C16H25N3S.HI/c1-13-7-9-15(10-8-13)20-12-11-18-16(17-2)19-14-5-3-4-6-14;/h7-10,14H,3-6,11-12H2,1-2H3,(H2,17,18,19);1H
InChIKeyIQXPZNZNQVKROC-UHFFFAOYSA-N
XLogP3.81
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.38
LogP ≤ 53.81
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-cyclopentyl-2-methyl-3-(3-phenylsulfanylpropyl)guanidine
CID 110990963
1-(cyclopropylmethyl)-2-methyl-3-[2-(4-methylphenyl)sulfanylethyl]guanidine
CID 111375790
1-cyclohexyl-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 110958480
1-(1-benzylpiperidin-4-yl)-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 110987009
1-cyclopropyl-3-ethyl-2-[2-(4-methylphenyl)sulfanylethyl]guanidine;hydroiodide
CID 110989052
1-cyclopentyl-3-[2-(2,6-dimethylphenoxy)ethyl]-2-methylguanidine;hydroiodide
CID 110990672
1-[2-(4-chlorophenyl)sulfanylethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
CID 109440663
1-cyclopentyl-2-methyl-3-[2-(trifluoromethylsulfanyl)ethyl]guanidine;hydroiodide
CID 119116671
2-methyl-1-(2-methylcyclopropyl)-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111373074
1-cyclopentyl-3-[2-(2,6-dimethylphenoxy)ethyl]-2-methylguanidine
CID 110990673
1-cyclopentyl-2-methyl-3-[2-(trifluoromethylsulfanyl)ethyl]guanidine
CID 119116672
1-[2-(4-bromophenoxy)ethyl]-3-cyclopentyl-2-methylguanidine;hydroiodide
CID 110990870

Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-2-methyl-3-[2-(4-methylphenyl)sulfanylethyl]guanidine;hydroiodide?
The IUPAC name of 1-cyclopentyl-2-methyl-3-[2-(4-methylphenyl)sulfanylethyl]guanidine;hydroiodide (CID 110992038) is 1-cyclopentyl-2-methyl-3-[2-(4-methylphenyl)sulfanylethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-cyclopentyl-2-methyl-3-[2-(4-methylphenyl)sulfanylethyl]guanidine;hydroiodide?
The canonical SMILES for 1-cyclopentyl-2-methyl-3-[2-(4-methylphenyl)sulfanylethyl]guanidine;hydroiodide is C/N=C(\NCCSc1ccc(C)cc1)NC1CCCC1.I.
What is the InChIKey of 1-cyclopentyl-2-methyl-3-[2-(4-methylphenyl)sulfanylethyl]guanidine;hydroiodide?
The InChIKey is IQXPZNZNQVKROC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3S.HI/c1-13-7-9-15(10-8-13)20-12-11-18-16(17-2)19-14-5-3-4-6-14;/h7-10,14H,3-6,11-12H2,1-2H3,(H2,17,18,19);1H.
What are the key properties of 1-cyclopentyl-2-methyl-3-[2-(4-methylphenyl)sulfanylethyl]guanidine;hydroiodide?
1-cyclopentyl-2-methyl-3-[2-(4-methylphenyl)sulfanylethyl]guanidine;hydroiodide has a molecular weight of 419.38 g/mol, XLogP of 3.81, 5 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-[2-(4-methylphenyl)sulfanylethyl]guanidine;hydroiodide is sourced from PubChem (CID 110992038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).