[3-fluoro-4-[(4-methylphenyl)sulfonylamino]phenyl] thiocyanate

C14H11FN2O2S2 — CID 7938410

IUPAC[3-fluoro-4-[(4-methylphenyl)sulfonylamino]phenyl] thiocyanate
SMILESCc1ccc(S(=O)(=O)Nc2ccc(SC#N)cc2F)cc1
InChIInChI=1S/C14H11FN2O2S2/c1-10-2-5-12(6-3-10)21(18,19)17-14-7-4-11(20-9-16)8-13(14)15/h2-8,17H,1H3
InChIKeyGAPJOSRXXPUQLR-UHFFFAOYSA-N
MW322.39 g/mol
LogP3.51
Rot. Bonds4

About [3-fluoro-4-[(4-methylphenyl)sulfonylamino]phenyl] thiocyanate

[3-fluoro-4-[(4-methylphenyl)sulfonylamino]phenyl] thiocyanate (PubChem CID 7938410) has the molecular formula C14H11FN2O2S2 and a molecular weight of 322.39 g/mol. Its IUPAC name is [3-fluoro-4-[(4-methylphenyl)sulfonylamino]phenyl] thiocyanate.

Molecular Properties

Compound Name[3-fluoro-4-[(4-methylphenyl)sulfonylamino]phenyl] thiocyanate
PubChem CID7938410
Molecular FormulaC14H11FN2O2S2
Molecular Weight322.39 g/mol
Exact Mass322.02
IUPAC Name[3-fluoro-4-[(4-methylphenyl)sulfonylamino]phenyl] thiocyanate
SMILESCc1ccc(S(=O)(=O)Nc2ccc(SC#N)cc2F)cc1
InChIInChI=1S/C14H11FN2O2S2/c1-10-2-5-12(6-3-10)21(18,19)17-14-7-4-11(20-9-16)8-13(14)15/h2-8,17H,1H3
InChIKeyGAPJOSRXXPUQLR-UHFFFAOYSA-N
XLogP3.51
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 53.51
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

[4-[(3,4-dimethylphenyl)sulfonylamino]-3-fluorophenyl] thiocyanate
CID 7938413
[3-fluoro-4-[(4-nitrophenyl)sulfonylamino]phenyl] thiocyanate
CID 7938408
[4-(benzenesulfonamido)-3-methoxyphenyl] thiocyanate
CID 17324398
[1-[(4-methylphenyl)sulfonylcarbamoyl]-3,4-dihydro-2H-quinolin-6-yl] thiocyanate
CID 2308137
[4-fluoro-3-[(4-methylphenyl)sulfonylamino]phenyl]-methyl-oxoazanium
CID 159028628
N-(3-fluoro-2,4-dimethylphenyl)-4-methylbenzenesulfonamide
CID 169372704
4-(bromomethyl)-N-(2-fluoro-4-methylphenyl)benzenesulfonamide
CID 65480207
N-(5-bromo-2-cyano-4-fluorophenyl)-4-methylbenzenesulfonamide
CID 169373336
4-methyl-N-[4-methyl-2-[(4-methylphenyl)sulfonylamino]phenyl]benzenesulfonamide
CID 1241617
[3-methyl-4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)sulfonylamino]phenyl] thiocyanate
CID 8516321
4-ethoxy-N-(2-fluoro-4-methylphenyl)benzenesulfonamide
CID 8523206
4-methyl-N-[4-methylsulfanyl-2-(2,2,2-trifluoroacetyl)phenyl]benzenesulfonamide
CID 168865490

Frequently Asked Questions

What is the IUPAC name of [3-fluoro-4-[(4-methylphenyl)sulfonylamino]phenyl] thiocyanate?
The IUPAC name of [3-fluoro-4-[(4-methylphenyl)sulfonylamino]phenyl] thiocyanate (CID 7938410) is [3-fluoro-4-[(4-methylphenyl)sulfonylamino]phenyl] thiocyanate.
What is the SMILES notation for [3-fluoro-4-[(4-methylphenyl)sulfonylamino]phenyl] thiocyanate?
The canonical SMILES for [3-fluoro-4-[(4-methylphenyl)sulfonylamino]phenyl] thiocyanate is Cc1ccc(S(=O)(=O)Nc2ccc(SC#N)cc2F)cc1.
What is the InChIKey of [3-fluoro-4-[(4-methylphenyl)sulfonylamino]phenyl] thiocyanate?
The InChIKey is GAPJOSRXXPUQLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11FN2O2S2/c1-10-2-5-12(6-3-10)21(18,19)17-14-7-4-11(20-9-16)8-13(14)15/h2-8,17H,1H3.
What are the key properties of [3-fluoro-4-[(4-methylphenyl)sulfonylamino]phenyl] thiocyanate?
[3-fluoro-4-[(4-methylphenyl)sulfonylamino]phenyl] thiocyanate has a molecular weight of 322.39 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-4-[(4-methylphenyl)sulfonylamino]phenyl] thiocyanate is sourced from PubChem (CID 7938410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).