N-(2-chloro-4-methylphenyl)-3-phenylpyrrolidine-1-carbothioamide

C18H19ClN2S — CID 4228306

IUPACN-(2-chloro-4-methylphenyl)-3-phenylpyrrolidine-1-carbothioamide
SMILESCC1=CC(=C(C=C1)NC(=S)N2CCC(C2)C3=CC=CC=C3)Cl
InChIInChI=1S/C18H19ClN2S/c1-13-7-8-17(16(19)11-13)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)
InChIKeyCSJVNRFDBUOBAF-UHFFFAOYSA-N
MW330.90 g/mol
LogP4.60
Rot. Bonds2

About N-(2-chloro-4-methylphenyl)-3-phenylpyrrolidine-1-carbothioamide

N-(2-chloro-4-methylphenyl)-3-phenylpyrrolidine-1-carbothioamide (PubChem CID 4228306) has the molecular formula C18H19ClN2S and a molecular weight of 330.90 g/mol. Its IUPAC name is N-(2-chloro-4-methylphenyl)-3-phenylpyrrolidine-1-carbothioamide.

Molecular Properties

Compound NameN-(2-chloro-4-methylphenyl)-3-phenylpyrrolidine-1-carbothioamide
PubChem CID4228306
Molecular FormulaC18H19ClN2S
Molecular Weight330.90 g/mol
Exact Mass330.10
IUPAC NameN-(2-chloro-4-methylphenyl)-3-phenylpyrrolidine-1-carbothioamide
SMILESCC1=CC(=C(C=C1)NC(=S)N2CCC(C2)C3=CC=CC=C3)Cl
InChIInChI=1S/C18H19ClN2S/c1-13-7-8-17(16(19)11-13)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)
InChIKeyCSJVNRFDBUOBAF-UHFFFAOYSA-N
XLogP4.60
TPSA47.40 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity383

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.90
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N-(2-chloro-4-methylphenyl)-3-phenylpyrrolidine-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 N-(2-chloro-4-methylphenyl)-3-phenylpyrrolidine-1-carbothioamide?
The IUPAC name of N-(2-chloro-4-methylphenyl)-3-phenylpyrrolidine-1-carbothioamide (CID 4228306) is N-(2-chloro-4-methylphenyl)-3-phenylpyrrolidine-1-carbothioamide.
What is the SMILES notation for N-(2-chloro-4-methylphenyl)-3-phenylpyrrolidine-1-carbothioamide?
The canonical SMILES for N-(2-chloro-4-methylphenyl)-3-phenylpyrrolidine-1-carbothioamide is CC1=CC(=C(C=C1)NC(=S)N2CCC(C2)C3=CC=CC=C3)Cl.
What is the InChIKey of N-(2-chloro-4-methylphenyl)-3-phenylpyrrolidine-1-carbothioamide?
The InChIKey is CSJVNRFDBUOBAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2S/c1-13-7-8-17(16(19)11-13)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-(2-chloro-4-methylphenyl)-3-phenylpyrrolidine-1-carbothioamide?
N-(2-chloro-4-methylphenyl)-3-phenylpyrrolidine-1-carbothioamide has a molecular weight of 330.90 g/mol, XLogP of 4.60, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-methylphenyl)-3-phenylpyrrolidine-1-carbothioamide is sourced from PubChem (CID 4228306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).