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

C16H10ClFN2OS2 — CID 4927956

IUPAC3-chloro-N-[(2-fluorophenyl)carbamothioyl]-1-benzothiophene-2-carboxamide
SMILESO=C(NC(=S)Nc1ccccc1F)c1sc2ccccc2c1Cl
InChIInChI=1S/C16H10ClFN2OS2/c17-13-9-5-1-4-8-12(9)23-14(13)15(21)20-16(22)19-11-7-3-2-6-10(11)18/h1-8H,(H2,19,20,21,22)
InChIKeyRFDNJJMOJRQQGN-UHFFFAOYSA-N
MW364.85 g/mol
LogP4.82
Rot. Bonds2

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

3-chloro-N-[(2-fluorophenyl)carbamothioyl]-1-benzothiophene-2-carboxamide (PubChem CID 4927956) has the molecular formula C16H10ClFN2OS2 and a molecular weight of 364.85 g/mol. Its IUPAC name is 3-chloro-N-[(2-fluorophenyl)carbamothioyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[(2-fluorophenyl)carbamothioyl]-1-benzothiophene-2-carboxamide
PubChem CID4927956
Molecular FormulaC16H10ClFN2OS2
Molecular Weight364.85 g/mol
Exact Mass363.99
IUPAC Name3-chloro-N-[(2-fluorophenyl)carbamothioyl]-1-benzothiophene-2-carboxamide
SMILESO=C(NC(=S)Nc1ccccc1F)c1sc2ccccc2c1Cl
InChIInChI=1S/C16H10ClFN2OS2/c17-13-9-5-1-4-8-12(9)23-14(13)15(21)20-16(22)19-11-7-3-2-6-10(11)18/h1-8H,(H2,19,20,21,22)
InChIKeyRFDNJJMOJRQQGN-UHFFFAOYSA-N
XLogP4.82
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.85
LogP ≤ 54.82
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

2-[(3-chloro-1-benzothiophene-2-carbonyl)carbamothioylamino]benzoate
CID 7428387
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-[(5-chloro-2-methylphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide
CID 4937654
3-chloro-N-[[2-(2-methoxyethylcarbamoyl)phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide
CID 17150441
3-[(3-chloro-1-benzothiophene-2-carbonyl)carbamothioylamino]-2-methylbenzoate
CID 6980098
N-[[2-(butylcarbamoyl)phenyl]carbamothioyl]-3-chloro-1-benzothiophene-2-carboxamide
CID 17149452
N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-chloro-1-benzothiophene-2-carboxamide
CID 4937991
N-[(2-bromophenyl)carbamothioyl]-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide
CID 2112160
N-[(4-acetylphenyl)carbamothioyl]-3-chloro-1-benzothiophene-2-carboxamide
CID 1097001
3-chloro-N-[[4-(methylcarbamoyl)phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide
CID 28642881
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate
CID 7824714

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(2-fluorophenyl)carbamothioyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[(2-fluorophenyl)carbamothioyl]-1-benzothiophene-2-carboxamide (CID 4927956) is 3-chloro-N-[(2-fluorophenyl)carbamothioyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[(2-fluorophenyl)carbamothioyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[(2-fluorophenyl)carbamothioyl]-1-benzothiophene-2-carboxamide is O=C(NC(=S)Nc1ccccc1F)c1sc2ccccc2c1Cl.
What is the InChIKey of 3-chloro-N-[(2-fluorophenyl)carbamothioyl]-1-benzothiophene-2-carboxamide?
The InChIKey is RFDNJJMOJRQQGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClFN2OS2/c17-13-9-5-1-4-8-12(9)23-14(13)15(21)20-16(22)19-11-7-3-2-6-10(11)18/h1-8H,(H2,19,20,21,22).
What are the key properties of 3-chloro-N-[(2-fluorophenyl)carbamothioyl]-1-benzothiophene-2-carboxamide?
3-chloro-N-[(2-fluorophenyl)carbamothioyl]-1-benzothiophene-2-carboxamide has a molecular weight of 364.85 g/mol, XLogP of 4.82, 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-fluorophenyl)carbamothioyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 4927956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).