4-[(4-fluorophenyl)sulfamoyl]-3-methylbenzenecarbothioamide

C14H13FN2O2S2 — CID 106997583

IUPAC4-[(4-fluorophenyl)sulfamoyl]-3-methylbenzenecarbothioamide
SMILESCc1cc(C(N)=S)ccc1S(=O)(=O)Nc1ccc(F)cc1
InChIInChI=1S/C14H13FN2O2S2/c1-9-8-10(14(16)20)2-7-13(9)21(18,19)17-12-5-3-11(15)4-6-12/h2-8,17H,1H3,(H2,16,20)
InChIKeyIBIANBWQWASJPL-UHFFFAOYSA-N
MW324.40 g/mol
LogP2.57
Rot. Bonds4

About 4-[(4-fluorophenyl)sulfamoyl]-3-methylbenzenecarbothioamide

4-[(4-fluorophenyl)sulfamoyl]-3-methylbenzenecarbothioamide (PubChem CID 106997583) has the molecular formula C14H13FN2O2S2 and a molecular weight of 324.40 g/mol. Its IUPAC name is 4-[(4-fluorophenyl)sulfamoyl]-3-methylbenzenecarbothioamide.

Molecular Properties

Compound Name4-[(4-fluorophenyl)sulfamoyl]-3-methylbenzenecarbothioamide
PubChem CID106997583
Molecular FormulaC14H13FN2O2S2
Molecular Weight324.40 g/mol
Exact Mass324.04
IUPAC Name4-[(4-fluorophenyl)sulfamoyl]-3-methylbenzenecarbothioamide
SMILESCc1cc(C(N)=S)ccc1S(=O)(=O)Nc1ccc(F)cc1
InChIInChI=1S/C14H13FN2O2S2/c1-9-8-10(14(16)20)2-7-13(9)21(18,19)17-12-5-3-11(15)4-6-12/h2-8,17H,1H3,(H2,16,20)
InChIKeyIBIANBWQWASJPL-UHFFFAOYSA-N
XLogP2.57
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.40
LogP ≤ 52.57
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-2-methylphenyl)sulfonylamino]benzoic acid
CID 2329150
4-[(4-fluoro-3-methylphenyl)sulfamoyl]benzenecarbothioamide
CID 62812698
4-chloro-3-[(4-methylphenyl)sulfamoyl]benzenecarbothioamide
CID 80695158
3-methyl-4-[(3-methyl-4-pyridinyl)sulfamoyl]benzenecarbothioamide
CID 106998225
3-methyl-4-(pyridin-2-ylsulfamoyl)benzenecarbothioamide
CID 106997501
3-methyl-4-(thiatriazol-5-ylsulfamoyl)benzenecarbothioamide
CID 106998596
4-[(3-fluoro-5-methylphenyl)sulfamoyl]benzenecarbothioamide
CID 79044434
4-[(4-chloro-2-methylphenyl)sulfonylamino]benzamide
CID 60532889
methyl 2-[(4-carbamothioyl-2-methylphenyl)sulfonylamino]propanoate
CID 106997902
4-[(5-bromo-1,3-thiazol-2-yl)sulfamoyl]-3-methylbenzenecarbothioamide
CID 106997793
2-[(4-fluoro-2-methylphenyl)sulfonylamino]butanethioamide
CID 61125035
4-[(4-fluoro-2-methylphenyl)sulfonylamino]-N-(2-methoxyethyl)benzamide
CID 86976041

Frequently Asked Questions

What is the IUPAC name of 4-[(4-fluorophenyl)sulfamoyl]-3-methylbenzenecarbothioamide?
The IUPAC name of 4-[(4-fluorophenyl)sulfamoyl]-3-methylbenzenecarbothioamide (CID 106997583) is 4-[(4-fluorophenyl)sulfamoyl]-3-methylbenzenecarbothioamide.
What is the SMILES notation for 4-[(4-fluorophenyl)sulfamoyl]-3-methylbenzenecarbothioamide?
The canonical SMILES for 4-[(4-fluorophenyl)sulfamoyl]-3-methylbenzenecarbothioamide is Cc1cc(C(N)=S)ccc1S(=O)(=O)Nc1ccc(F)cc1.
What is the InChIKey of 4-[(4-fluorophenyl)sulfamoyl]-3-methylbenzenecarbothioamide?
The InChIKey is IBIANBWQWASJPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN2O2S2/c1-9-8-10(14(16)20)2-7-13(9)21(18,19)17-12-5-3-11(15)4-6-12/h2-8,17H,1H3,(H2,16,20).
What are the key properties of 4-[(4-fluorophenyl)sulfamoyl]-3-methylbenzenecarbothioamide?
4-[(4-fluorophenyl)sulfamoyl]-3-methylbenzenecarbothioamide has a molecular weight of 324.40 g/mol, XLogP of 2.57, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-fluorophenyl)sulfamoyl]-3-methylbenzenecarbothioamide is sourced from PubChem (CID 106997583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).