3-fluoro-4-[(thiophen-2-ylsulfonylamino)methyl]benzenecarbothioamide

C12H11FN2O2S3 — CID 63359251

IUPAC3-fluoro-4-[(thiophen-2-ylsulfonylamino)methyl]benzenecarbothioamide
SMILESNC(=S)c1ccc(CNS(=O)(=O)c2cccs2)c(F)c1
InChIInChI=1S/C12H11FN2O2S3/c13-10-6-8(12(14)18)3-4-9(10)7-15-20(16,17)11-2-1-5-19-11/h1-6,15H,7H2,(H2,14,18)
InChIKeyLKGCEFJINRDLAD-UHFFFAOYSA-N
MW330.43 g/mol
LogP2.00
Rot. Bonds5

About 3-fluoro-4-[(thiophen-2-ylsulfonylamino)methyl]benzenecarbothioamide

3-fluoro-4-[(thiophen-2-ylsulfonylamino)methyl]benzenecarbothioamide (PubChem CID 63359251) has the molecular formula C12H11FN2O2S3 and a molecular weight of 330.43 g/mol. Its IUPAC name is 3-fluoro-4-[(thiophen-2-ylsulfonylamino)methyl]benzenecarbothioamide.

Molecular Properties

Compound Name3-fluoro-4-[(thiophen-2-ylsulfonylamino)methyl]benzenecarbothioamide
PubChem CID63359251
Molecular FormulaC12H11FN2O2S3
Molecular Weight330.43 g/mol
Exact Mass330.00
IUPAC Name3-fluoro-4-[(thiophen-2-ylsulfonylamino)methyl]benzenecarbothioamide
SMILESNC(=S)c1ccc(CNS(=O)(=O)c2cccs2)c(F)c1
InChIInChI=1S/C12H11FN2O2S3/c13-10-6-8(12(14)18)3-4-9(10)7-15-20(16,17)11-2-1-5-19-11/h1-6,15H,7H2,(H2,14,18)
InChIKeyLKGCEFJINRDLAD-UHFFFAOYSA-N
XLogP2.00
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-fluoro-N'-hydroxy-4-[(thiophen-2-ylsulfonylamino)methyl]benzenecarboximidamide
CID 76995429
4-[[(5-chlorothiophen-2-yl)sulfonylamino]methyl]-3-fluorobenzenecarbothioamide
CID 63359295
4-[[(3-bromothiophen-2-yl)sulfonylamino]methyl]-3-fluorobenzenecarbothioamide
CID 63359168
3-fluoro-4-[(2-methylpropylsulfamoylamino)methyl]benzenecarbothioamide
CID 114815290
N-[(5-bromo-2-fluorophenyl)methyl]thiophene-2-sulfonamide
CID 47185676
N-[(3,4,5-trifluorophenyl)methyl]thiophene-2-sulfonamide
CID 3807214
N-[2-(2,4-difluorophenyl)ethyl]thiophene-2-sulfonamide
CID 110789033
[2-(3,4-difluorophenyl)-2-oxoethyl] 3-(thiophen-2-ylsulfonylamino)propanoate
CID 7836920
5-(thiophen-2-ylmethylsulfamoyl)thiophene-2-carbothioamide
CID 106270297
N-[(4-carbamothioyl-2-fluorophenyl)methyl]-4-chlorobenzamide
CID 63359465
4-[[ethyl(thiophen-2-ylmethyl)amino]methyl]-3-fluorobenzenecarbothioamide
CID 61436627
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]thiophene-2-sulfonamide
CID 3271736

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[(thiophen-2-ylsulfonylamino)methyl]benzenecarbothioamide?
The IUPAC name of 3-fluoro-4-[(thiophen-2-ylsulfonylamino)methyl]benzenecarbothioamide (CID 63359251) is 3-fluoro-4-[(thiophen-2-ylsulfonylamino)methyl]benzenecarbothioamide.
What is the SMILES notation for 3-fluoro-4-[(thiophen-2-ylsulfonylamino)methyl]benzenecarbothioamide?
The canonical SMILES for 3-fluoro-4-[(thiophen-2-ylsulfonylamino)methyl]benzenecarbothioamide is NC(=S)c1ccc(CNS(=O)(=O)c2cccs2)c(F)c1.
What is the InChIKey of 3-fluoro-4-[(thiophen-2-ylsulfonylamino)methyl]benzenecarbothioamide?
The InChIKey is LKGCEFJINRDLAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN2O2S3/c13-10-6-8(12(14)18)3-4-9(10)7-15-20(16,17)11-2-1-5-19-11/h1-6,15H,7H2,(H2,14,18).
What are the key properties of 3-fluoro-4-[(thiophen-2-ylsulfonylamino)methyl]benzenecarbothioamide?
3-fluoro-4-[(thiophen-2-ylsulfonylamino)methyl]benzenecarbothioamide has a molecular weight of 330.43 g/mol, XLogP of 2.00, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[(thiophen-2-ylsulfonylamino)methyl]benzenecarbothioamide is sourced from PubChem (CID 63359251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).