2-[[1-(4-methylphenyl)sulfanylcyclopentyl]methyl]-1-pyridin-2-ylguanidine;hydroiodide

C19H25IN4S — CID 119149339

IUPAC2-[[1-(4-methylphenyl)sulfanylcyclopentyl]methyl]-1-pyridin-2-ylguanidine;hydroiodide
SMILESCc1ccc(SC2(C/N=C(\N)Nc3ccccn3)CCCC2)cc1.I
InChIInChI=1S/C19H24N4S.HI/c1-15-7-9-16(10-8-15)24-19(11-3-4-12-19)14-22-18(20)23-17-6-2-5-13-21-17;/h2,5-10,13H,3-4,11-12,14H2,1H3,(H3,20,21,22,23);1H
InChIKeyUERSBTUYVCHNKD-UHFFFAOYSA-N
MW468.41 g/mol
LogP4.84
Rot. Bonds5

About 2-[[1-(4-methylphenyl)sulfanylcyclopentyl]methyl]-1-pyridin-2-ylguanidine;hydroiodide

2-[[1-(4-methylphenyl)sulfanylcyclopentyl]methyl]-1-pyridin-2-ylguanidine;hydroiodide (PubChem CID 119149339) has the molecular formula C19H25IN4S and a molecular weight of 468.41 g/mol. Its IUPAC name is 2-[[1-(4-methylphenyl)sulfanylcyclopentyl]methyl]-1-pyridin-2-ylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[[1-(4-methylphenyl)sulfanylcyclopentyl]methyl]-1-pyridin-2-ylguanidine;hydroiodide
PubChem CID119149339
Molecular FormulaC19H25IN4S
Molecular Weight468.41 g/mol
Exact Mass468.08
IUPAC Name2-[[1-(4-methylphenyl)sulfanylcyclopentyl]methyl]-1-pyridin-2-ylguanidine;hydroiodide
SMILESCc1ccc(SC2(C/N=C(\N)Nc3ccccn3)CCCC2)cc1.I
InChIInChI=1S/C19H24N4S.HI/c1-15-7-9-16(10-8-15)24-19(11-3-4-12-19)14-22-18(20)23-17-6-2-5-13-21-17;/h2,5-10,13H,3-4,11-12,14H2,1H3,(H3,20,21,22,23);1H
InChIKeyUERSBTUYVCHNKD-UHFFFAOYSA-N
XLogP4.84
TPSA63.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.41
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(4-methylphenyl)sulfanylcyclopentyl]methyl]-1-pyridin-2-ylguanidine;hydroiodide?
The IUPAC name of 2-[[1-(4-methylphenyl)sulfanylcyclopentyl]methyl]-1-pyridin-2-ylguanidine;hydroiodide (CID 119149339) is 2-[[1-(4-methylphenyl)sulfanylcyclopentyl]methyl]-1-pyridin-2-ylguanidine;hydroiodide.
What is the SMILES notation for 2-[[1-(4-methylphenyl)sulfanylcyclopentyl]methyl]-1-pyridin-2-ylguanidine;hydroiodide?
The canonical SMILES for 2-[[1-(4-methylphenyl)sulfanylcyclopentyl]methyl]-1-pyridin-2-ylguanidine;hydroiodide is Cc1ccc(SC2(C/N=C(\N)Nc3ccccn3)CCCC2)cc1.I.
What is the InChIKey of 2-[[1-(4-methylphenyl)sulfanylcyclopentyl]methyl]-1-pyridin-2-ylguanidine;hydroiodide?
The InChIKey is UERSBTUYVCHNKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4S.HI/c1-15-7-9-16(10-8-15)24-19(11-3-4-12-19)14-22-18(20)23-17-6-2-5-13-21-17;/h2,5-10,13H,3-4,11-12,14H2,1H3,(H3,20,21,22,23);1H.
What are the key properties of 2-[[1-(4-methylphenyl)sulfanylcyclopentyl]methyl]-1-pyridin-2-ylguanidine;hydroiodide?
2-[[1-(4-methylphenyl)sulfanylcyclopentyl]methyl]-1-pyridin-2-ylguanidine;hydroiodide has a molecular weight of 468.41 g/mol, XLogP of 4.84, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(4-methylphenyl)sulfanylcyclopentyl]methyl]-1-pyridin-2-ylguanidine;hydroiodide is sourced from PubChem (CID 119149339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).