1-(4-chlorophenyl)-N-(3-imidazol-1-ylpropyl)cyclopentane-1-carbothioamide

C18H22ClN3S — CID 6539213

IUPAC1-(4-chlorophenyl)-N-(3-imidazol-1-ylpropyl)cyclopentane-1-carbothioamide
SMILESS=C(NCCCn1ccnc1)C1(c2ccc(Cl)cc2)CCCC1
InChIInChI=1S/C18H22ClN3S/c19-16-6-4-15(5-7-16)18(8-1-2-9-18)17(23)21-10-3-12-22-13-11-20-14-22/h4-7,11,13-14H,1-3,8-10,12H2,(H,21,23)
InChIKeyBGLOWEJADLYGOQ-UHFFFAOYSA-N
MW347.92 g/mol
LogP4.36
Rot. Bonds6

About 1-(4-chlorophenyl)-N-(3-imidazol-1-ylpropyl)cyclopentane-1-carbothioamide

1-(4-chlorophenyl)-N-(3-imidazol-1-ylpropyl)cyclopentane-1-carbothioamide (PubChem CID 6539213) has the molecular formula C18H22ClN3S and a molecular weight of 347.92 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-N-(3-imidazol-1-ylpropyl)cyclopentane-1-carbothioamide.

Molecular Properties

Compound Name1-(4-chlorophenyl)-N-(3-imidazol-1-ylpropyl)cyclopentane-1-carbothioamide
PubChem CID6539213
Molecular FormulaC18H22ClN3S
Molecular Weight347.92 g/mol
Exact Mass347.12
IUPAC Name1-(4-chlorophenyl)-N-(3-imidazol-1-ylpropyl)cyclopentane-1-carbothioamide
SMILESS=C(NCCCn1ccnc1)C1(c2ccc(Cl)cc2)CCCC1
InChIInChI=1S/C18H22ClN3S/c19-16-6-4-15(5-7-16)18(8-1-2-9-18)17(23)21-10-3-12-22-13-11-20-14-22/h4-7,11,13-14H,1-3,8-10,12H2,(H,21,23)
InChIKeyBGLOWEJADLYGOQ-UHFFFAOYSA-N
XLogP4.36
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.92
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-N-(3-imidazol-1-ylpropyl)cyclopentane-1-carbothioamide?
The IUPAC name of 1-(4-chlorophenyl)-N-(3-imidazol-1-ylpropyl)cyclopentane-1-carbothioamide (CID 6539213) is 1-(4-chlorophenyl)-N-(3-imidazol-1-ylpropyl)cyclopentane-1-carbothioamide.
What is the SMILES notation for 1-(4-chlorophenyl)-N-(3-imidazol-1-ylpropyl)cyclopentane-1-carbothioamide?
The canonical SMILES for 1-(4-chlorophenyl)-N-(3-imidazol-1-ylpropyl)cyclopentane-1-carbothioamide is S=C(NCCCn1ccnc1)C1(c2ccc(Cl)cc2)CCCC1.
What is the InChIKey of 1-(4-chlorophenyl)-N-(3-imidazol-1-ylpropyl)cyclopentane-1-carbothioamide?
The InChIKey is BGLOWEJADLYGOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3S/c19-16-6-4-15(5-7-16)18(8-1-2-9-18)17(23)21-10-3-12-22-13-11-20-14-22/h4-7,11,13-14H,1-3,8-10,12H2,(H,21,23).
What are the key properties of 1-(4-chlorophenyl)-N-(3-imidazol-1-ylpropyl)cyclopentane-1-carbothioamide?
1-(4-chlorophenyl)-N-(3-imidazol-1-ylpropyl)cyclopentane-1-carbothioamide has a molecular weight of 347.92 g/mol, XLogP of 4.36, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-N-(3-imidazol-1-ylpropyl)cyclopentane-1-carbothioamide is sourced from PubChem (CID 6539213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).