3-chloro-N-[(5-chloro-2-methylphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide

C17H12Cl2N2OS2 — CID 4937654

IUPAC3-chloro-N-[(5-chloro-2-methylphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide
SMILESCc1ccc(Cl)cc1NC(=S)NC(=O)c1sc2ccccc2c1Cl
InChIInChI=1S/C17H12Cl2N2OS2/c1-9-6-7-10(18)8-12(9)20-17(23)21-16(22)15-14(19)11-4-2-3-5-13(11)24-15/h2-8H,1H3,(H2,20,21,22,23)
InChIKeyNCFLPZRSYAGEEW-UHFFFAOYSA-N
MW395.34 g/mol
LogP5.64
Rot. Bonds2

About 3-chloro-N-[(5-chloro-2-methylphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide

3-chloro-N-[(5-chloro-2-methylphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide (PubChem CID 4937654) has the molecular formula C17H12Cl2N2OS2 and a molecular weight of 395.34 g/mol. Its IUPAC name is 3-chloro-N-[(5-chloro-2-methylphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[(5-chloro-2-methylphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide
PubChem CID4937654
Molecular FormulaC17H12Cl2N2OS2
Molecular Weight395.34 g/mol
Exact Mass393.98
IUPAC Name3-chloro-N-[(5-chloro-2-methylphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide
SMILESCc1ccc(Cl)cc1NC(=S)NC(=O)c1sc2ccccc2c1Cl
InChIInChI=1S/C17H12Cl2N2OS2/c1-9-6-7-10(18)8-12(9)20-17(23)21-16(22)15-14(19)11-4-2-3-5-13(11)24-15/h2-8H,1H3,(H2,20,21,22,23)
InChIKeyNCFLPZRSYAGEEW-UHFFFAOYSA-N
XLogP5.64
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.34
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-chloro-N-[(5-chloro-2-methylphenyl)carbamothioyl]-1-benzothiophene-2-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

3,6-dichloro-N-[(5-chloro-2-methylphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide
CID 4009957
3-chloro-N-[(2,5-dichlorophenyl)carbamothioyl]-1-benzothiophene-2-carboxamide
CID 2265258
3-chloro-N-[(5-chloro-2-hydroxyphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide
CID 4942217
3-chloro-N-[(2-fluorophenyl)carbamothioyl]-1-benzothiophene-2-carboxamide
CID 4927956
3-[(3-chloro-1-benzothiophene-2-carbonyl)carbamothioylamino]-2-methylbenzoate
CID 6980098
2-[(3-chloro-1-benzothiophene-2-carbonyl)carbamothioylamino]benzoate
CID 7428387
3-chloro-N-[[2-(2-methoxyethylcarbamoyl)phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide
CID 17150441
N-[[2-(butylcarbamoyl)phenyl]carbamothioyl]-3-chloro-1-benzothiophene-2-carboxamide
CID 17149452
N-[(4-acetylphenyl)carbamothioyl]-3-chloro-1-benzothiophene-2-carboxamide
CID 1097001
N-[[2-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide
CID 17114718
3-chloro-N-[[4-(methylcarbamoyl)phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide
CID 28642881
N-(3-benzamido-4-methylphenyl)-3-chloro-1-benzothiophene-2-carboxamide
CID 1348159

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(5-chloro-2-methylphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[(5-chloro-2-methylphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide (CID 4937654) is 3-chloro-N-[(5-chloro-2-methylphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[(5-chloro-2-methylphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[(5-chloro-2-methylphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide is Cc1ccc(Cl)cc1NC(=S)NC(=O)c1sc2ccccc2c1Cl.
What is the InChIKey of 3-chloro-N-[(5-chloro-2-methylphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide?
The InChIKey is NCFLPZRSYAGEEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl2N2OS2/c1-9-6-7-10(18)8-12(9)20-17(23)21-16(22)15-14(19)11-4-2-3-5-13(11)24-15/h2-8H,1H3,(H2,20,21,22,23).
What are the key properties of 3-chloro-N-[(5-chloro-2-methylphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide?
3-chloro-N-[(5-chloro-2-methylphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide has a molecular weight of 395.34 g/mol, XLogP of 5.64, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(5-chloro-2-methylphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 4937654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).