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

C16H9Cl3N2OS2 — CID 2265258

IUPAC3-chloro-N-[(2,5-dichlorophenyl)carbamothioyl]-1-benzothiophene-2-carboxamide
SMILESO=C(NC(=S)Nc1cc(Cl)ccc1Cl)c1sc2ccccc2c1Cl
InChIInChI=1S/C16H9Cl3N2OS2/c17-8-5-6-10(18)11(7-8)20-16(23)21-15(22)14-13(19)9-3-1-2-4-12(9)24-14/h1-7H,(H2,20,21,22,23)
InChIKeyZAIQAPKCEQNWHJ-UHFFFAOYSA-N
MW415.75 g/mol
LogP5.99
Rot. Bonds2

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

3-chloro-N-[(2,5-dichlorophenyl)carbamothioyl]-1-benzothiophene-2-carboxamide (PubChem CID 2265258) has the molecular formula C16H9Cl3N2OS2 and a molecular weight of 415.75 g/mol. Its IUPAC name is 3-chloro-N-[(2,5-dichlorophenyl)carbamothioyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[(2,5-dichlorophenyl)carbamothioyl]-1-benzothiophene-2-carboxamide
PubChem CID2265258
Molecular FormulaC16H9Cl3N2OS2
Molecular Weight415.75 g/mol
Exact Mass413.92
IUPAC Name3-chloro-N-[(2,5-dichlorophenyl)carbamothioyl]-1-benzothiophene-2-carboxamide
SMILESO=C(NC(=S)Nc1cc(Cl)ccc1Cl)c1sc2ccccc2c1Cl
InChIInChI=1S/C16H9Cl3N2OS2/c17-8-5-6-10(18)11(7-8)20-16(23)21-15(22)14-13(19)9-3-1-2-4-12(9)24-14/h1-7H,(H2,20,21,22,23)
InChIKeyZAIQAPKCEQNWHJ-UHFFFAOYSA-N
XLogP5.99
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.75
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-N-[(5-chloro-2-hydroxyphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide
CID 4942217
3-chloro-N-[(5-chloro-2-methylphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide
CID 4937654
3-chloro-N-[(2-fluorophenyl)carbamothioyl]-1-benzothiophene-2-carboxamide
CID 4927956
3,6-dichloro-N-[(5-chloro-2-methylphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide
CID 4009957
2-[(3-chloro-1-benzothiophene-2-carbonyl)carbamothioylamino]benzoate
CID 7428387
N-[[2-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide
CID 17114718
3-[(3-chloro-1-benzothiophene-2-carbonyl)carbamothioylamino]-2-methylbenzoate
CID 6980098
N-[(4-acetylphenyl)carbamothioyl]-3-chloro-1-benzothiophene-2-carboxamide
CID 1097001
1-(2-chloro-5-methylphenyl)-3-[(3,5-dichloro-1-benzothiophene-2-carbonyl)amino]thiourea
CID 11775140
N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-chloro-1-benzothiophene-2-carboxamide
CID 4937991
3,6-dichloro-N-[(2-piperidin-1-ylphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide
CID 17109749
3,6-dichloro-N-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide
CID 4023040

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(2,5-dichlorophenyl)carbamothioyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[(2,5-dichlorophenyl)carbamothioyl]-1-benzothiophene-2-carboxamide (CID 2265258) is 3-chloro-N-[(2,5-dichlorophenyl)carbamothioyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[(2,5-dichlorophenyl)carbamothioyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[(2,5-dichlorophenyl)carbamothioyl]-1-benzothiophene-2-carboxamide is O=C(NC(=S)Nc1cc(Cl)ccc1Cl)c1sc2ccccc2c1Cl.
What is the InChIKey of 3-chloro-N-[(2,5-dichlorophenyl)carbamothioyl]-1-benzothiophene-2-carboxamide?
The InChIKey is ZAIQAPKCEQNWHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9Cl3N2OS2/c17-8-5-6-10(18)11(7-8)20-16(23)21-15(22)14-13(19)9-3-1-2-4-12(9)24-14/h1-7H,(H2,20,21,22,23).
What are the key properties of 3-chloro-N-[(2,5-dichlorophenyl)carbamothioyl]-1-benzothiophene-2-carboxamide?
3-chloro-N-[(2,5-dichlorophenyl)carbamothioyl]-1-benzothiophene-2-carboxamide has a molecular weight of 415.75 g/mol, XLogP of 5.99, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(2,5-dichlorophenyl)carbamothioyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 2265258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).