2-carbamothioyl-N-[2-chloro-4-(trifluoromethyl)phenyl]butanamide

C12H12ClF3N2OS — CID 63669300

IUPAC2-carbamothioyl-N-[2-chloro-4-(trifluoromethyl)phenyl]butanamide
SMILESCCC(C(=O)Nc1ccc(C(F)(F)F)cc1Cl)C(N)=S
InChIInChI=1S/C12H12ClF3N2OS/c1-2-7(10(17)20)11(19)18-9-4-3-6(5-8(9)13)12(14,15)16/h3-5,7H,2H2,1H3,(H2,17,20)(H,18,19)
InChIKeyIXWLWEBQPRHRRC-UHFFFAOYSA-N
MW324.76 g/mol
LogP3.61
Rot. Bonds4

About 2-carbamothioyl-N-[2-chloro-4-(trifluoromethyl)phenyl]butanamide

2-carbamothioyl-N-[2-chloro-4-(trifluoromethyl)phenyl]butanamide (PubChem CID 63669300) has the molecular formula C12H12ClF3N2OS and a molecular weight of 324.76 g/mol. Its IUPAC name is 2-carbamothioyl-N-[2-chloro-4-(trifluoromethyl)phenyl]butanamide.

Molecular Properties

Compound Name2-carbamothioyl-N-[2-chloro-4-(trifluoromethyl)phenyl]butanamide
PubChem CID63669300
Molecular FormulaC12H12ClF3N2OS
Molecular Weight324.76 g/mol
Exact Mass324.03
IUPAC Name2-carbamothioyl-N-[2-chloro-4-(trifluoromethyl)phenyl]butanamide
SMILESCCC(C(=O)Nc1ccc(C(F)(F)F)cc1Cl)C(N)=S
InChIInChI=1S/C12H12ClF3N2OS/c1-2-7(10(17)20)11(19)18-9-4-3-6(5-8(9)13)12(14,15)16/h3-5,7H,2H2,1H3,(H2,17,20)(H,18,19)
InChIKeyIXWLWEBQPRHRRC-UHFFFAOYSA-N
XLogP3.61
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.76
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-carbamothioyl-N-[2-chloro-4-(trifluoromethyl)phenyl]butanamide 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

2-amino-N-[2-chloro-4-(trifluoromethyl)phenyl]-4-methylpentanamide
CID 43707417
2-carbamothioyl-N-(2-chloro-4-fluoro-5-methylphenyl)butanamide
CID 112734756
N-(5-bromo-2-chlorophenyl)-2-carbamothioylbutanamide
CID 55132834
N-[2-chloro-4-(trifluoromethyl)phenyl]-2-iodoacetamide
CID 166140537
2-carbamothioyl-N-(2-chloro-4-iodophenyl)pentanamide
CID 107605669
2-amino-N-[2-chloro-4-(trifluoromethyl)phenyl]acetamide
CID 43707397
1-(4-carbamothioylphenyl)-3-[2-chloro-4-(trifluoromethyl)phenyl]urea
CID 66553555
N-[3-bromo-5-(trifluoromethyl)phenyl]-2-carbamothioylbutanamide
CID 65492016
1-[2-chloro-4-(trifluoromethyl)phenyl]-2-ethylguanidine
CID 63667290
2-acetamido-N-[2-chloro-4-(trifluoromethyl)phenyl]-3-sulfanylpropanamide
CID 107769554
2-(aminomethyl)-N-[2-chloro-5-(trifluoromethyl)phenyl]butanamide
CID 65225734
N-[2-chloro-4-(trifluoromethyl)phenyl]-4-ethylbenzamide
CID 17102278

Frequently Asked Questions

What is the IUPAC name of 2-carbamothioyl-N-[2-chloro-4-(trifluoromethyl)phenyl]butanamide?
The IUPAC name of 2-carbamothioyl-N-[2-chloro-4-(trifluoromethyl)phenyl]butanamide (CID 63669300) is 2-carbamothioyl-N-[2-chloro-4-(trifluoromethyl)phenyl]butanamide.
What is the SMILES notation for 2-carbamothioyl-N-[2-chloro-4-(trifluoromethyl)phenyl]butanamide?
The canonical SMILES for 2-carbamothioyl-N-[2-chloro-4-(trifluoromethyl)phenyl]butanamide is CCC(C(=O)Nc1ccc(C(F)(F)F)cc1Cl)C(N)=S.
What is the InChIKey of 2-carbamothioyl-N-[2-chloro-4-(trifluoromethyl)phenyl]butanamide?
The InChIKey is IXWLWEBQPRHRRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClF3N2OS/c1-2-7(10(17)20)11(19)18-9-4-3-6(5-8(9)13)12(14,15)16/h3-5,7H,2H2,1H3,(H2,17,20)(H,18,19).
What are the key properties of 2-carbamothioyl-N-[2-chloro-4-(trifluoromethyl)phenyl]butanamide?
2-carbamothioyl-N-[2-chloro-4-(trifluoromethyl)phenyl]butanamide has a molecular weight of 324.76 g/mol, XLogP of 3.61, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carbamothioyl-N-[2-chloro-4-(trifluoromethyl)phenyl]butanamide is sourced from PubChem (CID 63669300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).