4-chloro-3-[2-[cyclopentyl(methyl)amino]ethyl]-1H-benzimidazole-2-thione

C15H20ClN3S — CID 63318454

IUPAC4-chloro-3-[2-[cyclopentyl(methyl)amino]ethyl]-1H-benzimidazole-2-thione
SMILESCN(CCn1c(=S)[nH]c2cccc(Cl)c21)C1CCCC1
InChIInChI=1S/C15H20ClN3S/c1-18(11-5-2-3-6-11)9-10-19-14-12(16)7-4-8-13(14)17-15(19)20/h4,7-8,11H,2-3,5-6,9-10H2,1H3,(H,17,20)
InChIKeyZOSJOLCGOGMIAO-UHFFFAOYSA-N
MW309.87 g/mol
LogP4.23
Rot. Bonds4

About 4-chloro-3-[2-[cyclopentyl(methyl)amino]ethyl]-1H-benzimidazole-2-thione

4-chloro-3-[2-[cyclopentyl(methyl)amino]ethyl]-1H-benzimidazole-2-thione (PubChem CID 63318454) has the molecular formula C15H20ClN3S and a molecular weight of 309.87 g/mol. Its IUPAC name is 4-chloro-3-[2-[cyclopentyl(methyl)amino]ethyl]-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name4-chloro-3-[2-[cyclopentyl(methyl)amino]ethyl]-1H-benzimidazole-2-thione
PubChem CID63318454
Molecular FormulaC15H20ClN3S
Molecular Weight309.87 g/mol
Exact Mass309.11
IUPAC Name4-chloro-3-[2-[cyclopentyl(methyl)amino]ethyl]-1H-benzimidazole-2-thione
SMILESCN(CCn1c(=S)[nH]c2cccc(Cl)c21)C1CCCC1
InChIInChI=1S/C15H20ClN3S/c1-18(11-5-2-3-6-11)9-10-19-14-12(16)7-4-8-13(14)17-15(19)20/h4,7-8,11H,2-3,5-6,9-10H2,1H3,(H,17,20)
InChIKeyZOSJOLCGOGMIAO-UHFFFAOYSA-N
XLogP4.23
TPSA23.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.87
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[2-[cyclopentyl(methyl)amino]ethyl]-1H-benzimidazole-2-thione?
The IUPAC name of 4-chloro-3-[2-[cyclopentyl(methyl)amino]ethyl]-1H-benzimidazole-2-thione (CID 63318454) is 4-chloro-3-[2-[cyclopentyl(methyl)amino]ethyl]-1H-benzimidazole-2-thione.
What is the SMILES notation for 4-chloro-3-[2-[cyclopentyl(methyl)amino]ethyl]-1H-benzimidazole-2-thione?
The canonical SMILES for 4-chloro-3-[2-[cyclopentyl(methyl)amino]ethyl]-1H-benzimidazole-2-thione is CN(CCn1c(=S)[nH]c2cccc(Cl)c21)C1CCCC1.
What is the InChIKey of 4-chloro-3-[2-[cyclopentyl(methyl)amino]ethyl]-1H-benzimidazole-2-thione?
The InChIKey is ZOSJOLCGOGMIAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN3S/c1-18(11-5-2-3-6-11)9-10-19-14-12(16)7-4-8-13(14)17-15(19)20/h4,7-8,11H,2-3,5-6,9-10H2,1H3,(H,17,20).
What are the key properties of 4-chloro-3-[2-[cyclopentyl(methyl)amino]ethyl]-1H-benzimidazole-2-thione?
4-chloro-3-[2-[cyclopentyl(methyl)amino]ethyl]-1H-benzimidazole-2-thione has a molecular weight of 309.87 g/mol, XLogP of 4.23, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[2-[cyclopentyl(methyl)amino]ethyl]-1H-benzimidazole-2-thione is sourced from PubChem (CID 63318454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).