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

C14H13FN2O2S2 — CID 62812698

IUPAC4-[(4-fluoro-3-methylphenyl)sulfamoyl]benzenecarbothioamide
SMILESCc1cc(NS(=O)(=O)c2ccc(C(N)=S)cc2)ccc1F
InChIInChI=1S/C14H13FN2O2S2/c1-9-8-11(4-7-13(9)15)17-21(18,19)12-5-2-10(3-6-12)14(16)20/h2-8,17H,1H3,(H2,16,20)
InChIKeyIYZHAKWULVJLNK-UHFFFAOYSA-N
MW324.40 g/mol
LogP2.57
Rot. Bonds4

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

4-[(4-fluoro-3-methylphenyl)sulfamoyl]benzenecarbothioamide (PubChem CID 62812698) has the molecular formula C14H13FN2O2S2 and a molecular weight of 324.40 g/mol. Its IUPAC name is 4-[(4-fluoro-3-methylphenyl)sulfamoyl]benzenecarbothioamide.

Molecular Properties

Compound Name4-[(4-fluoro-3-methylphenyl)sulfamoyl]benzenecarbothioamide
PubChem CID62812698
Molecular FormulaC14H13FN2O2S2
Molecular Weight324.40 g/mol
Exact Mass324.04
IUPAC Name4-[(4-fluoro-3-methylphenyl)sulfamoyl]benzenecarbothioamide
SMILESCc1cc(NS(=O)(=O)c2ccc(C(N)=S)cc2)ccc1F
InChIInChI=1S/C14H13FN2O2S2/c1-9-8-11(4-7-13(9)15)17-21(18,19)12-5-2-10(3-6-12)14(16)20/h2-8,17H,1H3,(H2,16,20)
InChIKeyIYZHAKWULVJLNK-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

3-[(4-fluoro-3-methylphenyl)sulfamoyl]benzenecarbothioamide
CID 62812524
4-[(4-fluoro-3-methylphenyl)sulfamoyl]benzoic acid
CID 62811238
4-[(4-chloro-3-fluorophenyl)sulfamoyl]benzenecarbothioamide
CID 61470137
4-[(3-chloro-4-methylphenyl)sulfamoyl]benzenecarbothioamide
CID 30057456
4-[(3-fluoro-5-methylphenyl)sulfamoyl]benzenecarbothioamide
CID 79044434
S-[2-[4-[(4-fluoro-3-methylphenyl)sulfamoyl]phenyl]-2-oxoethyl] ethanethioate
CID 11603343
3,5-dichloro-N-[4-[(4-fluoro-3-methylphenyl)sulfamoyl]phenyl]benzenesulfonamide
CID 175722864
4-cyano-N-(4-fluoro-3-methylphenyl)benzenesulfonamide
CID 62813559
3-[(3,4-difluorophenyl)sulfonylamino]benzenecarbothioamide
CID 43167034
5-[(4-bromophenyl)sulfonylamino]-2-fluorobenzenecarbothioamide
CID 62315608
4-[(4-fluorophenyl)sulfamoyl]-3-methylbenzenecarbothioamide
CID 106997583
4-[(4-fluoro-3-methylphenyl)sulfonylamino]-N-(4-fluorophenyl)benzamide
CID 42053342

Frequently Asked Questions

What is the IUPAC name of 4-[(4-fluoro-3-methylphenyl)sulfamoyl]benzenecarbothioamide?
The IUPAC name of 4-[(4-fluoro-3-methylphenyl)sulfamoyl]benzenecarbothioamide (CID 62812698) is 4-[(4-fluoro-3-methylphenyl)sulfamoyl]benzenecarbothioamide.
What is the SMILES notation for 4-[(4-fluoro-3-methylphenyl)sulfamoyl]benzenecarbothioamide?
The canonical SMILES for 4-[(4-fluoro-3-methylphenyl)sulfamoyl]benzenecarbothioamide is Cc1cc(NS(=O)(=O)c2ccc(C(N)=S)cc2)ccc1F.
What is the InChIKey of 4-[(4-fluoro-3-methylphenyl)sulfamoyl]benzenecarbothioamide?
The InChIKey is IYZHAKWULVJLNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN2O2S2/c1-9-8-11(4-7-13(9)15)17-21(18,19)12-5-2-10(3-6-12)14(16)20/h2-8,17H,1H3,(H2,16,20).
What are the key properties of 4-[(4-fluoro-3-methylphenyl)sulfamoyl]benzenecarbothioamide?
4-[(4-fluoro-3-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-[(4-fluoro-3-methylphenyl)sulfamoyl]benzenecarbothioamide is sourced from PubChem (CID 62812698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).