2-fluoro-5-[(3-methylphenyl)sulfonylamino]benzenecarbothioamide

C14H13FN2O2S2 — CID 62317722

IUPAC2-fluoro-5-[(3-methylphenyl)sulfonylamino]benzenecarbothioamide
SMILESCc1cccc(S(=O)(=O)Nc2ccc(F)c(C(N)=S)c2)c1
InChIInChI=1S/C14H13FN2O2S2/c1-9-3-2-4-11(7-9)21(18,19)17-10-5-6-13(15)12(8-10)14(16)20/h2-8,17H,1H3,(H2,16,20)
InChIKeyNGUIJWDAOWEKAZ-UHFFFAOYSA-N
MW324.40 g/mol
LogP2.57
Rot. Bonds4

About 2-fluoro-5-[(3-methylphenyl)sulfonylamino]benzenecarbothioamide

2-fluoro-5-[(3-methylphenyl)sulfonylamino]benzenecarbothioamide (PubChem CID 62317722) has the molecular formula C14H13FN2O2S2 and a molecular weight of 324.40 g/mol. Its IUPAC name is 2-fluoro-5-[(3-methylphenyl)sulfonylamino]benzenecarbothioamide.

Molecular Properties

Compound Name2-fluoro-5-[(3-methylphenyl)sulfonylamino]benzenecarbothioamide
PubChem CID62317722
Molecular FormulaC14H13FN2O2S2
Molecular Weight324.40 g/mol
Exact Mass324.04
IUPAC Name2-fluoro-5-[(3-methylphenyl)sulfonylamino]benzenecarbothioamide
SMILESCc1cccc(S(=O)(=O)Nc2ccc(F)c(C(N)=S)c2)c1
InChIInChI=1S/C14H13FN2O2S2/c1-9-3-2-4-11(7-9)21(18,19)17-10-5-6-13(15)12(8-10)14(16)20/h2-8,17H,1H3,(H2,16,20)
InChIKeyNGUIJWDAOWEKAZ-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

2-fluoro-5-[(3-fluorophenyl)sulfonylamino]benzenecarbothioamide
CID 62317901
5-[(4-bromophenyl)sulfonylamino]-2-fluorobenzenecarbothioamide
CID 62315608
3-[(4-fluoro-3-methylphenyl)sulfamoyl]benzenecarbothioamide
CID 62812524
N-(4-chlorophenyl)-3-methylbenzenesulfonamide
CID 805135
3-[(3-bromo-4-fluorophenyl)sulfamoyl]benzenecarbothioamide
CID 104779115
4-[(3-methylphenyl)sulfonylamino]benzenesulfonic acid
CID 21052319
3-[(3,4-difluorophenyl)sulfonylamino]benzenecarbothioamide
CID 43167034
4-[(4-fluoro-3-methylphenyl)sulfamoyl]benzenecarbothioamide
CID 62812698
N-(4-amino-3-bromophenyl)-3-methylbenzenesulfonamide
CID 82861740
N-(5-amino-2-fluorophenyl)-3-methylbenzenesulfonamide
CID 16773976
methyl N-[(3-carbamothioyl-4-fluorophenyl)sulfamoyl]carbamate
CID 114463601
5-[(3,4-dichlorophenyl)sulfonylamino]-2-fluorobenzamide
CID 39331681

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[(3-methylphenyl)sulfonylamino]benzenecarbothioamide?
The IUPAC name of 2-fluoro-5-[(3-methylphenyl)sulfonylamino]benzenecarbothioamide (CID 62317722) is 2-fluoro-5-[(3-methylphenyl)sulfonylamino]benzenecarbothioamide.
What is the SMILES notation for 2-fluoro-5-[(3-methylphenyl)sulfonylamino]benzenecarbothioamide?
The canonical SMILES for 2-fluoro-5-[(3-methylphenyl)sulfonylamino]benzenecarbothioamide is Cc1cccc(S(=O)(=O)Nc2ccc(F)c(C(N)=S)c2)c1.
What is the InChIKey of 2-fluoro-5-[(3-methylphenyl)sulfonylamino]benzenecarbothioamide?
The InChIKey is NGUIJWDAOWEKAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN2O2S2/c1-9-3-2-4-11(7-9)21(18,19)17-10-5-6-13(15)12(8-10)14(16)20/h2-8,17H,1H3,(H2,16,20).
What are the key properties of 2-fluoro-5-[(3-methylphenyl)sulfonylamino]benzenecarbothioamide?
2-fluoro-5-[(3-methylphenyl)sulfonylamino]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 2-fluoro-5-[(3-methylphenyl)sulfonylamino]benzenecarbothioamide is sourced from PubChem (CID 62317722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).