4-[(3-fluoro-5-methylphenyl)sulfamoyl]benzenecarbothioamide

C14H13FN2O2S2 — CID 79044434

IUPAC4-[(3-fluoro-5-methylphenyl)sulfamoyl]benzenecarbothioamide
SMILESCc1cc(F)cc(NS(=O)(=O)c2ccc(C(N)=S)cc2)c1
InChIInChI=1S/C14H13FN2O2S2/c1-9-6-11(15)8-12(7-9)17-21(18,19)13-4-2-10(3-5-13)14(16)20/h2-8,17H,1H3,(H2,16,20)
InChIKeyOXZAPECIAWJGGO-UHFFFAOYSA-N
MW324.40 g/mol
LogP2.57
Rot. Bonds4

About 4-[(3-fluoro-5-methylphenyl)sulfamoyl]benzenecarbothioamide

4-[(3-fluoro-5-methylphenyl)sulfamoyl]benzenecarbothioamide (PubChem CID 79044434) has the molecular formula C14H13FN2O2S2 and a molecular weight of 324.40 g/mol. Its IUPAC name is 4-[(3-fluoro-5-methylphenyl)sulfamoyl]benzenecarbothioamide.

Molecular Properties

Compound Name4-[(3-fluoro-5-methylphenyl)sulfamoyl]benzenecarbothioamide
PubChem CID79044434
Molecular FormulaC14H13FN2O2S2
Molecular Weight324.40 g/mol
Exact Mass324.04
IUPAC Name4-[(3-fluoro-5-methylphenyl)sulfamoyl]benzenecarbothioamide
SMILESCc1cc(F)cc(NS(=O)(=O)c2ccc(C(N)=S)cc2)c1
InChIInChI=1S/C14H13FN2O2S2/c1-9-6-11(15)8-12(7-9)17-21(18,19)13-4-2-10(3-5-13)14(16)20/h2-8,17H,1H3,(H2,16,20)
InChIKeyOXZAPECIAWJGGO-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-[(3-fluoro-5-methylphenyl)sulfamoyl]benzoic acid
CID 79041528
4-[(4-fluoro-3-methylphenyl)sulfamoyl]benzenecarbothioamide
CID 62812698
N-[4-[(3-fluoro-5-methylphenyl)sulfamoyl]phenyl]acetamide
CID 97030412
4-(1-aminoethyl)-N-(3-fluoro-5-methylphenyl)benzenesulfonamide
CID 79044635
4-[(4-chloro-3-fluorophenyl)sulfamoyl]benzenecarbothioamide
CID 61470137
4-[(3-chloro-4-methylphenyl)sulfamoyl]benzenecarbothioamide
CID 30057456
3-[(4-methylphenyl)sulfonylamino]benzenecarbothioamide
CID 29047104
3-[(3-bromo-5-methylphenyl)sulfamoyl]benzenecarbothioamide
CID 107583693
3-(aminomethyl)-N-(3-fluoro-5-methylphenyl)-4-methylbenzenesulfonamide
CID 106070501
4-[(4-fluorophenyl)sulfamoyl]-3-methylbenzenecarbothioamide
CID 106997583
4-[(4-methyl-2-pyridinyl)sulfamoyl]benzenecarbothioamide
CID 30053774
[3-fluoro-5-[(4-methylphenyl)sulfonylamino]phenyl]boronic acid
CID 169371654

Frequently Asked Questions

What is the IUPAC name of 4-[(3-fluoro-5-methylphenyl)sulfamoyl]benzenecarbothioamide?
The IUPAC name of 4-[(3-fluoro-5-methylphenyl)sulfamoyl]benzenecarbothioamide (CID 79044434) is 4-[(3-fluoro-5-methylphenyl)sulfamoyl]benzenecarbothioamide.
What is the SMILES notation for 4-[(3-fluoro-5-methylphenyl)sulfamoyl]benzenecarbothioamide?
The canonical SMILES for 4-[(3-fluoro-5-methylphenyl)sulfamoyl]benzenecarbothioamide is Cc1cc(F)cc(NS(=O)(=O)c2ccc(C(N)=S)cc2)c1.
What is the InChIKey of 4-[(3-fluoro-5-methylphenyl)sulfamoyl]benzenecarbothioamide?
The InChIKey is OXZAPECIAWJGGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN2O2S2/c1-9-6-11(15)8-12(7-9)17-21(18,19)13-4-2-10(3-5-13)14(16)20/h2-8,17H,1H3,(H2,16,20).
What are the key properties of 4-[(3-fluoro-5-methylphenyl)sulfamoyl]benzenecarbothioamide?
4-[(3-fluoro-5-methylphenyl)sulfamoyl]benzenecarbothioamide 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-[(3-fluoro-5-methylphenyl)sulfamoyl]benzenecarbothioamide is sourced from PubChem (CID 79044434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).