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

C17H20ClN3S — CID 6539212

IUPAC1-(4-chlorophenyl)-N-(3-imidazol-1-ylpropyl)cyclobutane-1-carbothioamide
SMILESS=C(NCCCn1ccnc1)C1(c2ccc(Cl)cc2)CCC1
InChIInChI=1S/C17H20ClN3S/c18-15-5-3-14(4-6-15)17(7-1-8-17)16(22)20-9-2-11-21-12-10-19-13-21/h3-6,10,12-13H,1-2,7-9,11H2,(H,20,22)
InChIKeyVVOREFRSZVGYBN-UHFFFAOYSA-N
MW333.89 g/mol
LogP3.97
Rot. Bonds6

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

1-(4-chlorophenyl)-N-(3-imidazol-1-ylpropyl)cyclobutane-1-carbothioamide (PubChem CID 6539212) has the molecular formula C17H20ClN3S and a molecular weight of 333.89 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-N-(3-imidazol-1-ylpropyl)cyclobutane-1-carbothioamide.

Molecular Properties

Compound Name1-(4-chlorophenyl)-N-(3-imidazol-1-ylpropyl)cyclobutane-1-carbothioamide
PubChem CID6539212
Molecular FormulaC17H20ClN3S
Molecular Weight333.89 g/mol
Exact Mass333.11
IUPAC Name1-(4-chlorophenyl)-N-(3-imidazol-1-ylpropyl)cyclobutane-1-carbothioamide
SMILESS=C(NCCCn1ccnc1)C1(c2ccc(Cl)cc2)CCC1
InChIInChI=1S/C17H20ClN3S/c18-15-5-3-14(4-6-15)17(7-1-8-17)16(22)20-9-2-11-21-12-10-19-13-21/h3-6,10,12-13H,1-2,7-9,11H2,(H,20,22)
InChIKeyVVOREFRSZVGYBN-UHFFFAOYSA-N
XLogP3.97
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.89
LogP ≤ 53.97
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'}

Analyze 1-(4-chlorophenyl)-N-(3-imidazol-1-ylpropyl)cyclobutane-1-carbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-N-(3-imidazol-1-ylpropyl)cyclobutane-1-carbothioamide?
The IUPAC name of 1-(4-chlorophenyl)-N-(3-imidazol-1-ylpropyl)cyclobutane-1-carbothioamide (CID 6539212) is 1-(4-chlorophenyl)-N-(3-imidazol-1-ylpropyl)cyclobutane-1-carbothioamide.
What is the SMILES notation for 1-(4-chlorophenyl)-N-(3-imidazol-1-ylpropyl)cyclobutane-1-carbothioamide?
The canonical SMILES for 1-(4-chlorophenyl)-N-(3-imidazol-1-ylpropyl)cyclobutane-1-carbothioamide is S=C(NCCCn1ccnc1)C1(c2ccc(Cl)cc2)CCC1.
What is the InChIKey of 1-(4-chlorophenyl)-N-(3-imidazol-1-ylpropyl)cyclobutane-1-carbothioamide?
The InChIKey is VVOREFRSZVGYBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3S/c18-15-5-3-14(4-6-15)17(7-1-8-17)16(22)20-9-2-11-21-12-10-19-13-21/h3-6,10,12-13H,1-2,7-9,11H2,(H,20,22).
What are the key properties of 1-(4-chlorophenyl)-N-(3-imidazol-1-ylpropyl)cyclobutane-1-carbothioamide?
1-(4-chlorophenyl)-N-(3-imidazol-1-ylpropyl)cyclobutane-1-carbothioamide has a molecular weight of 333.89 g/mol, XLogP of 3.97, 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)cyclobutane-1-carbothioamide is sourced from PubChem (CID 6539212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).