N-(5-chloro-2-methylphenyl)-3-phenylpyrrolidine-1-carbothioamide

C18H19ClN2S — CID 5066125

IUPACN-(5-chloro-2-methylphenyl)-3-phenylpyrrolidine-1-carbothioamide
SMILESCc1ccc(Cl)cc1NC(=S)N1CCC(c2ccccc2)C1
InChIInChI=1S/C18H19ClN2S/c1-13-7-8-16(19)11-17(13)20-18(22)21-10-9-15(12-21)14-5-3-2-4-6-14/h2-8,11,15H,9-10,12H2,1H3,(H,20,22)
InChIKeyIVKKTHHOCWGGHX-UHFFFAOYSA-N
MW330.88 g/mol
LogP4.83
Rot. Bonds2

About N-(5-chloro-2-methylphenyl)-3-phenylpyrrolidine-1-carbothioamide

N-(5-chloro-2-methylphenyl)-3-phenylpyrrolidine-1-carbothioamide (PubChem CID 5066125) has the molecular formula C18H19ClN2S and a molecular weight of 330.88 g/mol. Its IUPAC name is N-(5-chloro-2-methylphenyl)-3-phenylpyrrolidine-1-carbothioamide.

Molecular Properties

Compound NameN-(5-chloro-2-methylphenyl)-3-phenylpyrrolidine-1-carbothioamide
PubChem CID5066125
Molecular FormulaC18H19ClN2S
Molecular Weight330.88 g/mol
Exact Mass330.10
IUPAC NameN-(5-chloro-2-methylphenyl)-3-phenylpyrrolidine-1-carbothioamide
SMILESCc1ccc(Cl)cc1NC(=S)N1CCC(c2ccccc2)C1
InChIInChI=1S/C18H19ClN2S/c1-13-7-8-16(19)11-17(13)20-18(22)21-10-9-15(12-21)14-5-3-2-4-6-14/h2-8,11,15H,9-10,12H2,1H3,(H,20,22)
InChIKeyIVKKTHHOCWGGHX-UHFFFAOYSA-N
XLogP4.83
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.88
LogP ≤ 54.83
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-(2-chlorophenyl)-3-phenylpyrrolidine-1-carbothioamide
CID 5066117
N-(5-chloro-2-methylphenyl)pyrrolidine-1-carbothioamide
CID 19653628
4-benzyl-N-(5-chloro-2-methylphenyl)piperidine-1-carbothioamide
CID 19654170
N-(2,6-dimethylphenyl)-3-phenylpyrrolidine-1-carbothioamide
CID 5192797
N-(5-chloro-2-methylphenyl)piperidine-1-carbothioamide
CID 19653661
(3S)-N-methyl-3-phenylpyrrolidine-1-carbothioamide
CID 134367750
N-(5-chloro-2-methylphenyl)-3-methyl-4-(4-methylphenyl)piperazine-1-carbothioamide
CID 17269939
N-(2-ethyl-6-methylphenyl)-3-phenylpyrrolidine-1-carbothioamide
CID 5192792
N-(5-chloro-2-methylphenyl)-2-methylpiperidine-1-carbothioamide
CID 19653949
(3S)-N-(1,10-phenanthrolin-5-yl)-3-phenylpyrrolidine-1-carbothioamide
CID 1284142
N-(1,7-phenanthrolin-6-yl)-3-phenylpyrrolidine-1-carbothioamide
CID 171983860
N-(3,4-dimethylphenyl)-3-phenylpyrrolidine-1-carboxamide
CID 5065354

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-methylphenyl)-3-phenylpyrrolidine-1-carbothioamide?
The IUPAC name of N-(5-chloro-2-methylphenyl)-3-phenylpyrrolidine-1-carbothioamide (CID 5066125) is N-(5-chloro-2-methylphenyl)-3-phenylpyrrolidine-1-carbothioamide.
What is the SMILES notation for N-(5-chloro-2-methylphenyl)-3-phenylpyrrolidine-1-carbothioamide?
The canonical SMILES for N-(5-chloro-2-methylphenyl)-3-phenylpyrrolidine-1-carbothioamide is Cc1ccc(Cl)cc1NC(=S)N1CCC(c2ccccc2)C1.
What is the InChIKey of N-(5-chloro-2-methylphenyl)-3-phenylpyrrolidine-1-carbothioamide?
The InChIKey is IVKKTHHOCWGGHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2S/c1-13-7-8-16(19)11-17(13)20-18(22)21-10-9-15(12-21)14-5-3-2-4-6-14/h2-8,11,15H,9-10,12H2,1H3,(H,20,22).
What are the key properties of N-(5-chloro-2-methylphenyl)-3-phenylpyrrolidine-1-carbothioamide?
N-(5-chloro-2-methylphenyl)-3-phenylpyrrolidine-1-carbothioamide has a molecular weight of 330.88 g/mol, XLogP of 4.83, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-methylphenyl)-3-phenylpyrrolidine-1-carbothioamide is sourced from PubChem (CID 5066125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).