N-(2-chlorophenyl)-3-phenylpyrrolidine-1-carbothioamide

C17H17ClN2S — CID 5066117

IUPACN-(2-chlorophenyl)-3-phenylpyrrolidine-1-carbothioamide
SMILESS=C(Nc1ccccc1Cl)N1CCC(c2ccccc2)C1
InChIInChI=1S/C17H17ClN2S/c18-15-8-4-5-9-16(15)19-17(21)20-11-10-14(12-20)13-6-2-1-3-7-13/h1-9,14H,10-12H2,(H,19,21)
InChIKeyJKBAMUKXKNEXLN-UHFFFAOYSA-N
MW316.86 g/mol
LogP4.53
Rot. Bonds2

About N-(2-chlorophenyl)-3-phenylpyrrolidine-1-carbothioamide

N-(2-chlorophenyl)-3-phenylpyrrolidine-1-carbothioamide (PubChem CID 5066117) has the molecular formula C17H17ClN2S and a molecular weight of 316.86 g/mol. Its IUPAC name is N-(2-chlorophenyl)-3-phenylpyrrolidine-1-carbothioamide.

Molecular Properties

Compound NameN-(2-chlorophenyl)-3-phenylpyrrolidine-1-carbothioamide
PubChem CID5066117
Molecular FormulaC17H17ClN2S
Molecular Weight316.86 g/mol
Exact Mass316.08
IUPAC NameN-(2-chlorophenyl)-3-phenylpyrrolidine-1-carbothioamide
SMILESS=C(Nc1ccccc1Cl)N1CCC(c2ccccc2)C1
InChIInChI=1S/C17H17ClN2S/c18-15-8-4-5-9-16(15)19-17(21)20-11-10-14(12-20)13-6-2-1-3-7-13/h1-9,14H,10-12H2,(H,19,21)
InChIKeyJKBAMUKXKNEXLN-UHFFFAOYSA-N
XLogP4.53
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.86
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-(5-chloro-2-methylphenyl)-3-phenylpyrrolidine-1-carbothioamide
CID 5066125
(3S)-N-methyl-3-phenylpyrrolidine-1-carbothioamide
CID 134367750
N-(2,6-dimethylphenyl)-3-phenylpyrrolidine-1-carbothioamide
CID 5192797
N-(2-chlorophenyl)-4-[cyclohexyl(methyl)amino]piperidine-1-carbothioamide
CID 5216672
(2S)-N-(2-chlorophenyl)-2-[(3R)-3-phenylpyrrolidin-1-yl]propanamide
CID 95272026
4-[(2-chlorophenyl)carbamothioyl]morpholine-2-carboxamide
CID 49315389
N-(1,7-phenanthrolin-6-yl)-3-phenylpyrrolidine-1-carbothioamide
CID 171983860
(3S)-N-(1,10-phenanthrolin-5-yl)-3-phenylpyrrolidine-1-carbothioamide
CID 1284142
N-(2-chlorophenyl)-4-[methyl(3-methylbutyl)amino]piperidine-1-carbothioamide
CID 3700546
N-(2-chlorophenyl)-4-methyl-1,4-diazepane-1-carbothioamide
CID 23818759
N-(2-ethyl-6-methylphenyl)-3-phenylpyrrolidine-1-carbothioamide
CID 5192792
2-oxo-2-(3-phenylpyrrolidin-1-yl)acetohydrazide
CID 62133796

Frequently Asked Questions

What is the IUPAC name of N-(2-chlorophenyl)-3-phenylpyrrolidine-1-carbothioamide?
The IUPAC name of N-(2-chlorophenyl)-3-phenylpyrrolidine-1-carbothioamide (CID 5066117) is N-(2-chlorophenyl)-3-phenylpyrrolidine-1-carbothioamide.
What is the SMILES notation for N-(2-chlorophenyl)-3-phenylpyrrolidine-1-carbothioamide?
The canonical SMILES for N-(2-chlorophenyl)-3-phenylpyrrolidine-1-carbothioamide is S=C(Nc1ccccc1Cl)N1CCC(c2ccccc2)C1.
What is the InChIKey of N-(2-chlorophenyl)-3-phenylpyrrolidine-1-carbothioamide?
The InChIKey is JKBAMUKXKNEXLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2S/c18-15-8-4-5-9-16(15)19-17(21)20-11-10-14(12-20)13-6-2-1-3-7-13/h1-9,14H,10-12H2,(H,19,21).
What are the key properties of N-(2-chlorophenyl)-3-phenylpyrrolidine-1-carbothioamide?
N-(2-chlorophenyl)-3-phenylpyrrolidine-1-carbothioamide has a molecular weight of 316.86 g/mol, XLogP of 4.53, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorophenyl)-3-phenylpyrrolidine-1-carbothioamide is sourced from PubChem (CID 5066117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).