1-(4-carbamothioyl-2-chlorophenyl)-N,3-dimethylpyrrolidine-3-carboxamide

C14H18ClN3OS — CID 106318487

IUPAC1-(4-carbamothioyl-2-chlorophenyl)-N,3-dimethylpyrrolidine-3-carboxamide
SMILESCNC(=O)C1(C)CCN(c2ccc(C(N)=S)cc2Cl)C1
InChIInChI=1S/C14H18ClN3OS/c1-14(13(19)17-2)5-6-18(8-14)11-4-3-9(12(16)20)7-10(11)15/h3-4,7H,5-6,8H2,1-2H3,(H2,16,20)(H,17,19)
InChIKeyJXOGMLFVAIGJMM-UHFFFAOYSA-N
MW311.84 g/mol
LogP1.94
Rot. Bonds3

About 1-(4-carbamothioyl-2-chlorophenyl)-N,3-dimethylpyrrolidine-3-carboxamide

1-(4-carbamothioyl-2-chlorophenyl)-N,3-dimethylpyrrolidine-3-carboxamide (PubChem CID 106318487) has the molecular formula C14H18ClN3OS and a molecular weight of 311.84 g/mol. Its IUPAC name is 1-(4-carbamothioyl-2-chlorophenyl)-N,3-dimethylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(4-carbamothioyl-2-chlorophenyl)-N,3-dimethylpyrrolidine-3-carboxamide
PubChem CID106318487
Molecular FormulaC14H18ClN3OS
Molecular Weight311.84 g/mol
Exact Mass311.09
IUPAC Name1-(4-carbamothioyl-2-chlorophenyl)-N,3-dimethylpyrrolidine-3-carboxamide
SMILESCNC(=O)C1(C)CCN(c2ccc(C(N)=S)cc2Cl)C1
InChIInChI=1S/C14H18ClN3OS/c1-14(13(19)17-2)5-6-18(8-14)11-4-3-9(12(16)20)7-10(11)15/h3-4,7H,5-6,8H2,1-2H3,(H2,16,20)(H,17,19)
InChIKeyJXOGMLFVAIGJMM-UHFFFAOYSA-N
XLogP1.94
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.84
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(4-carbamothioyl-2-chlorophenyl)-N,3-dimethylpyrrolidine-3-carboxamide with MolForge

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

Launch Full Analysis

Related Compounds

1-(2-carbamothioyl-4-chlorophenyl)-N,3-dimethylpyrrolidine-3-carboxamide
CID 106318502
3-amino-4-[3-methyl-3-(methylcarbamoyl)pyrrolidin-1-yl]benzoic acid
CID 106321390
1-(4-carbamothioyl-2,6-difluorophenyl)-N,3-dimethylpyrrolidine-3-carboxamide
CID 106318501
1-(4-carbamothioyl-6-methyl-2-pyridinyl)-N,3-dimethylpyrrolidine-3-carboxamide
CID 106318515
1-(5-chloro-2-cyanophenyl)-N,3-dimethylpyrrolidine-3-carboxamide
CID 106150510
1-[4-chloro-2-(hydroxymethyl)phenyl]-N,3-dimethylpyrrolidine-3-carboxamide
CID 106319086
1-[3-chloro-2-(ethylaminomethyl)phenyl]-N,3-dimethylpyrrolidine-3-carboxamide
CID 106319211
1-[4-(aminomethyl)-2-methylphenyl]-N,3-dimethylpyrrolidine-3-carboxamide
CID 106319231
1-(3-chloro-4-formylphenyl)-N,3-dimethylpyrrolidine-3-carboxamide
CID 106318881
5-bromo-2-[3-methyl-3-(methylcarbamoyl)pyrrolidin-1-yl]benzoic acid
CID 106318917
1-(2-amino-4-sulfamoylphenyl)-N,3-dimethylpyrrolidine-3-carboxamide
CID 106317628
1-(4-amino-5-carbamoyl-2-fluorophenyl)-N,3-dimethylpyrrolidine-3-carboxamide
CID 106321402

Frequently Asked Questions

What is the IUPAC name of 1-(4-carbamothioyl-2-chlorophenyl)-N,3-dimethylpyrrolidine-3-carboxamide?
The IUPAC name of 1-(4-carbamothioyl-2-chlorophenyl)-N,3-dimethylpyrrolidine-3-carboxamide (CID 106318487) is 1-(4-carbamothioyl-2-chlorophenyl)-N,3-dimethylpyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(4-carbamothioyl-2-chlorophenyl)-N,3-dimethylpyrrolidine-3-carboxamide?
The canonical SMILES for 1-(4-carbamothioyl-2-chlorophenyl)-N,3-dimethylpyrrolidine-3-carboxamide is CNC(=O)C1(C)CCN(c2ccc(C(N)=S)cc2Cl)C1.
What is the InChIKey of 1-(4-carbamothioyl-2-chlorophenyl)-N,3-dimethylpyrrolidine-3-carboxamide?
The InChIKey is JXOGMLFVAIGJMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3OS/c1-14(13(19)17-2)5-6-18(8-14)11-4-3-9(12(16)20)7-10(11)15/h3-4,7H,5-6,8H2,1-2H3,(H2,16,20)(H,17,19).
What are the key properties of 1-(4-carbamothioyl-2-chlorophenyl)-N,3-dimethylpyrrolidine-3-carboxamide?
1-(4-carbamothioyl-2-chlorophenyl)-N,3-dimethylpyrrolidine-3-carboxamide has a molecular weight of 311.84 g/mol, XLogP of 1.94, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-carbamothioyl-2-chlorophenyl)-N,3-dimethylpyrrolidine-3-carboxamide is sourced from PubChem (CID 106318487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).