4-[(4-chloro-3-fluorophenyl)sulfamoyl]benzenecarbothioamide

C13H10ClFN2O2S2 — CID 61470137

IUPAC4-[(4-chloro-3-fluorophenyl)sulfamoyl]benzenecarbothioamide
SMILESNC(=S)c1ccc(S(=O)(=O)Nc2ccc(Cl)c(F)c2)cc1
InChIInChI=1S/C13H10ClFN2O2S2/c14-11-6-3-9(7-12(11)15)17-21(18,19)10-4-1-8(2-5-10)13(16)20/h1-7,17H,(H2,16,20)
InChIKeyHYAWFYUFHUYWCD-UHFFFAOYSA-N
MW344.82 g/mol
LogP2.91
Rot. Bonds4

About 4-[(4-chloro-3-fluorophenyl)sulfamoyl]benzenecarbothioamide

4-[(4-chloro-3-fluorophenyl)sulfamoyl]benzenecarbothioamide (PubChem CID 61470137) has the molecular formula C13H10ClFN2O2S2 and a molecular weight of 344.82 g/mol. Its IUPAC name is 4-[(4-chloro-3-fluorophenyl)sulfamoyl]benzenecarbothioamide.

Molecular Properties

Compound Name4-[(4-chloro-3-fluorophenyl)sulfamoyl]benzenecarbothioamide
PubChem CID61470137
Molecular FormulaC13H10ClFN2O2S2
Molecular Weight344.82 g/mol
Exact Mass343.99
IUPAC Name4-[(4-chloro-3-fluorophenyl)sulfamoyl]benzenecarbothioamide
SMILESNC(=S)c1ccc(S(=O)(=O)Nc2ccc(Cl)c(F)c2)cc1
InChIInChI=1S/C13H10ClFN2O2S2/c14-11-6-3-9(7-12(11)15)17-21(18,19)10-4-1-8(2-5-10)13(16)20/h1-7,17H,(H2,16,20)
InChIKeyHYAWFYUFHUYWCD-UHFFFAOYSA-N
XLogP2.91
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.82
LogP ≤ 52.91
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

4-[(4-fluoro-3-methylphenyl)sulfamoyl]benzenecarbothioamide
CID 62812698
4-[(3-chloro-4-methylphenyl)sulfamoyl]benzenecarbothioamide
CID 30057456
4-[(3-fluoro-5-methylphenyl)sulfamoyl]benzenecarbothioamide
CID 79044434
N-(3,4-dichlorophenyl)-4-fluorobenzenesulfonamide
CID 711099
6-amino-N-(4-chloro-3-fluorophenyl)pyridine-3-sulfonamide
CID 62151485
4-chloro-N-(3,4-difluorophenyl)benzenesulfonamide
CID 5241140
4-[(3-chlorophenyl)sulfonylamino]benzenecarbothioamide
CID 43120080
5-[(3,4-dichlorophenyl)sulfonylamino]-2-fluorobenzamide
CID 39331681
3-chloro-4-(4-chloro-3-fluoroanilino)benzenecarbothioamide
CID 63520651
5-[(4-bromophenyl)sulfonylamino]-2-fluorobenzenecarbothioamide
CID 62315608
3-[(3,4-difluorophenyl)sulfonylamino]benzenecarbothioamide
CID 43167034
4-amino-N-(4-chloro-3-fluorophenyl)-3-methoxybenzenesulfonamide
CID 81442051

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chloro-3-fluorophenyl)sulfamoyl]benzenecarbothioamide?
The IUPAC name of 4-[(4-chloro-3-fluorophenyl)sulfamoyl]benzenecarbothioamide (CID 61470137) is 4-[(4-chloro-3-fluorophenyl)sulfamoyl]benzenecarbothioamide.
What is the SMILES notation for 4-[(4-chloro-3-fluorophenyl)sulfamoyl]benzenecarbothioamide?
The canonical SMILES for 4-[(4-chloro-3-fluorophenyl)sulfamoyl]benzenecarbothioamide is NC(=S)c1ccc(S(=O)(=O)Nc2ccc(Cl)c(F)c2)cc1.
What is the InChIKey of 4-[(4-chloro-3-fluorophenyl)sulfamoyl]benzenecarbothioamide?
The InChIKey is HYAWFYUFHUYWCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClFN2O2S2/c14-11-6-3-9(7-12(11)15)17-21(18,19)10-4-1-8(2-5-10)13(16)20/h1-7,17H,(H2,16,20).
What are the key properties of 4-[(4-chloro-3-fluorophenyl)sulfamoyl]benzenecarbothioamide?
4-[(4-chloro-3-fluorophenyl)sulfamoyl]benzenecarbothioamide has a molecular weight of 344.82 g/mol, XLogP of 2.91, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chloro-3-fluorophenyl)sulfamoyl]benzenecarbothioamide is sourced from PubChem (CID 61470137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).