2-[[1-(4-methylphenyl)sulfanylcyclopentyl]methyl]-1-(2-pyridin-2-ylethyl)guanidine

C21H28N4S — CID 111859747

IUPAC2-[[1-(4-methylphenyl)sulfanylcyclopentyl]methyl]-1-(2-pyridin-2-ylethyl)guanidine
SMILESCc1ccc(SC2(C/N=C(\N)NCCc3ccccn3)CCCC2)cc1
InChIInChI=1S/C21H28N4S/c1-17-7-9-19(10-8-17)26-21(12-3-4-13-21)16-25-20(22)24-15-11-18-6-2-5-14-23-18/h2,5-10,14H,3-4,11-13,15-16H2,1H3,(H3,22,24,25)
InChIKeyBZXSOMZQCOIPFF-UHFFFAOYSA-N
MW368.55 g/mol
LogP3.94
Rot. Bonds7

About 2-[[1-(4-methylphenyl)sulfanylcyclopentyl]methyl]-1-(2-pyridin-2-ylethyl)guanidine

2-[[1-(4-methylphenyl)sulfanylcyclopentyl]methyl]-1-(2-pyridin-2-ylethyl)guanidine (PubChem CID 111859747) has the molecular formula C21H28N4S and a molecular weight of 368.55 g/mol. Its IUPAC name is 2-[[1-(4-methylphenyl)sulfanylcyclopentyl]methyl]-1-(2-pyridin-2-ylethyl)guanidine.

Molecular Properties

Compound Name2-[[1-(4-methylphenyl)sulfanylcyclopentyl]methyl]-1-(2-pyridin-2-ylethyl)guanidine
PubChem CID111859747
Molecular FormulaC21H28N4S
Molecular Weight368.55 g/mol
Exact Mass368.20
IUPAC Name2-[[1-(4-methylphenyl)sulfanylcyclopentyl]methyl]-1-(2-pyridin-2-ylethyl)guanidine
SMILESCc1ccc(SC2(C/N=C(\N)NCCc3ccccn3)CCCC2)cc1
InChIInChI=1S/C21H28N4S/c1-17-7-9-19(10-8-17)26-21(12-3-4-13-21)16-25-20(22)24-15-11-18-6-2-5-14-23-18/h2,5-10,14H,3-4,11-13,15-16H2,1H3,(H3,22,24,25)
InChIKeyBZXSOMZQCOIPFF-UHFFFAOYSA-N
XLogP3.94
TPSA63.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.55
LogP ≤ 53.94
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'}

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Related Compounds

2-[(1-phenylsulfanylcyclopropyl)methyl]-1-(2-pyridin-2-ylethyl)guanidine
CID 111557464
2-[[1-(hydroxymethyl)cyclopropyl]methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111600960
1-cyclopropyl-2-[[1-(4-methylphenyl)sulfanylcyclopentyl]methyl]guanidine
CID 111858286
2-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-1-(2-pyridin-2-ylethyl)guanidine
CID 111580915
2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-1-(2-pyridin-2-ylethyl)guanidine
CID 111821080
2-(cyclooctylmethyl)-1-(2-pyridin-2-ylethyl)guanidine
CID 111075397
2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111821079
2-[(2-methylphenyl)methyl]-1-(2-pyridin-2-ylethyl)guanidine
CID 111031430
2-(2-hydroxypropyl)-1-(2-pyridin-2-ylethyl)guanidine
CID 111025296
2-(3-methylsulfanylpropyl)-1-(2-pyridin-2-ylethyl)guanidine
CID 111769363
2-[(3-methyl-2-pyridinyl)methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111802397
1-[2-(4-methylphenoxy)ethyl]-2-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111026860

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(4-methylphenyl)sulfanylcyclopentyl]methyl]-1-(2-pyridin-2-ylethyl)guanidine?
The IUPAC name of 2-[[1-(4-methylphenyl)sulfanylcyclopentyl]methyl]-1-(2-pyridin-2-ylethyl)guanidine (CID 111859747) is 2-[[1-(4-methylphenyl)sulfanylcyclopentyl]methyl]-1-(2-pyridin-2-ylethyl)guanidine.
What is the SMILES notation for 2-[[1-(4-methylphenyl)sulfanylcyclopentyl]methyl]-1-(2-pyridin-2-ylethyl)guanidine?
The canonical SMILES for 2-[[1-(4-methylphenyl)sulfanylcyclopentyl]methyl]-1-(2-pyridin-2-ylethyl)guanidine is Cc1ccc(SC2(C/N=C(\N)NCCc3ccccn3)CCCC2)cc1.
What is the InChIKey of 2-[[1-(4-methylphenyl)sulfanylcyclopentyl]methyl]-1-(2-pyridin-2-ylethyl)guanidine?
The InChIKey is BZXSOMZQCOIPFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4S/c1-17-7-9-19(10-8-17)26-21(12-3-4-13-21)16-25-20(22)24-15-11-18-6-2-5-14-23-18/h2,5-10,14H,3-4,11-13,15-16H2,1H3,(H3,22,24,25).
What are the key properties of 2-[[1-(4-methylphenyl)sulfanylcyclopentyl]methyl]-1-(2-pyridin-2-ylethyl)guanidine?
2-[[1-(4-methylphenyl)sulfanylcyclopentyl]methyl]-1-(2-pyridin-2-ylethyl)guanidine has a molecular weight of 368.55 g/mol, XLogP of 3.94, 7 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-(2-pyridin-2-ylethyl)guanidine is sourced from PubChem (CID 111859747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).