[4-[(3,4-dimethylphenyl)sulfonylamino]-3-fluorophenyl] thiocyanate

C15H13FN2O2S2 — CID 7938413

IUPAC[4-[(3,4-dimethylphenyl)sulfonylamino]-3-fluorophenyl] thiocyanate
SMILESCc1ccc(S(=O)(=O)Nc2ccc(SC#N)cc2F)cc1C
InChIInChI=1S/C15H13FN2O2S2/c1-10-3-5-13(7-11(10)2)22(19,20)18-15-6-4-12(21-9-17)8-14(15)16/h3-8,18H,1-2H3
InChIKeyGNYOGNSBENUGSC-UHFFFAOYSA-N
MW336.41 g/mol
LogP3.82
Rot. Bonds4

About [4-[(3,4-dimethylphenyl)sulfonylamino]-3-fluorophenyl] thiocyanate

[4-[(3,4-dimethylphenyl)sulfonylamino]-3-fluorophenyl] thiocyanate (PubChem CID 7938413) has the molecular formula C15H13FN2O2S2 and a molecular weight of 336.41 g/mol. Its IUPAC name is [4-[(3,4-dimethylphenyl)sulfonylamino]-3-fluorophenyl] thiocyanate.

Molecular Properties

Compound Name[4-[(3,4-dimethylphenyl)sulfonylamino]-3-fluorophenyl] thiocyanate
PubChem CID7938413
Molecular FormulaC15H13FN2O2S2
Molecular Weight336.41 g/mol
Exact Mass336.04
IUPAC Name[4-[(3,4-dimethylphenyl)sulfonylamino]-3-fluorophenyl] thiocyanate
SMILESCc1ccc(S(=O)(=O)Nc2ccc(SC#N)cc2F)cc1C
InChIInChI=1S/C15H13FN2O2S2/c1-10-3-5-13(7-11(10)2)22(19,20)18-15-6-4-12(21-9-17)8-14(15)16/h3-8,18H,1-2H3
InChIKeyGNYOGNSBENUGSC-UHFFFAOYSA-N
XLogP3.82
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

[3-fluoro-4-[(4-methylphenyl)sulfonylamino]phenyl] thiocyanate
CID 7938410
[3-fluoro-4-[(4-nitrophenyl)sulfonylamino]phenyl] thiocyanate
CID 7938408
N-(2-fluorophenyl)-3,4-dimethylbenzenesulfonamide
CID 17377370
[3-methyl-4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)sulfonylamino]phenyl] thiocyanate
CID 8516321
[4-(benzenesulfonamido)-3-methoxyphenyl] thiocyanate
CID 17324398
N-(3,4-difluorophenyl)-3,4-dimethylbenzenesulfonamide
CID 22773464
N-(2-chloro-4-cyanophenyl)-3,4-dimethylbenzenesulfonamide
CID 103791853
N-(2,4-difluorophenyl)-4-methoxy-3-methylbenzenesulfonamide
CID 900628
N-[2-fluoro-5-(trifluoromethyl)phenyl]-3,4-dimethylbenzenesulfonamide
CID 17376520
N-(5-chloro-2-methylphenyl)-3,4-dimethylbenzenesulfonamide
CID 2697102
N-(5-bromo-2-cyanophenyl)-3,4-dimethylbenzenesulfonamide
CID 104878072
3,4-dimethyl-N-(2-methyl-4-nitrophenyl)benzenesulfonamide
CID 22774279

Frequently Asked Questions

What is the IUPAC name of [4-[(3,4-dimethylphenyl)sulfonylamino]-3-fluorophenyl] thiocyanate?
The IUPAC name of [4-[(3,4-dimethylphenyl)sulfonylamino]-3-fluorophenyl] thiocyanate (CID 7938413) is [4-[(3,4-dimethylphenyl)sulfonylamino]-3-fluorophenyl] thiocyanate.
What is the SMILES notation for [4-[(3,4-dimethylphenyl)sulfonylamino]-3-fluorophenyl] thiocyanate?
The canonical SMILES for [4-[(3,4-dimethylphenyl)sulfonylamino]-3-fluorophenyl] thiocyanate is Cc1ccc(S(=O)(=O)Nc2ccc(SC#N)cc2F)cc1C.
What is the InChIKey of [4-[(3,4-dimethylphenyl)sulfonylamino]-3-fluorophenyl] thiocyanate?
The InChIKey is GNYOGNSBENUGSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN2O2S2/c1-10-3-5-13(7-11(10)2)22(19,20)18-15-6-4-12(21-9-17)8-14(15)16/h3-8,18H,1-2H3.
What are the key properties of [4-[(3,4-dimethylphenyl)sulfonylamino]-3-fluorophenyl] thiocyanate?
[4-[(3,4-dimethylphenyl)sulfonylamino]-3-fluorophenyl] thiocyanate has a molecular weight of 336.41 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3,4-dimethylphenyl)sulfonylamino]-3-fluorophenyl] thiocyanate is sourced from PubChem (CID 7938413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).