4-[[(5-chlorothiophen-2-yl)sulfonylamino]methyl]-3-fluorobenzenecarbothioamide

C12H10ClFN2O2S3 — CID 63359295

IUPAC4-[[(5-chlorothiophen-2-yl)sulfonylamino]methyl]-3-fluorobenzenecarbothioamide
SMILESNC(=S)c1ccc(CNS(=O)(=O)c2ccc(Cl)s2)c(F)c1
InChIInChI=1S/C12H10ClFN2O2S3/c13-10-3-4-11(20-10)21(17,18)16-6-8-2-1-7(12(15)19)5-9(8)14/h1-5,16H,6H2,(H2,15,19)
InChIKeyCDNUPHPSCUOKBS-UHFFFAOYSA-N
MW364.88 g/mol
LogP2.65
Rot. Bonds5

About 4-[[(5-chlorothiophen-2-yl)sulfonylamino]methyl]-3-fluorobenzenecarbothioamide

4-[[(5-chlorothiophen-2-yl)sulfonylamino]methyl]-3-fluorobenzenecarbothioamide (PubChem CID 63359295) has the molecular formula C12H10ClFN2O2S3 and a molecular weight of 364.88 g/mol. Its IUPAC name is 4-[[(5-chlorothiophen-2-yl)sulfonylamino]methyl]-3-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name4-[[(5-chlorothiophen-2-yl)sulfonylamino]methyl]-3-fluorobenzenecarbothioamide
PubChem CID63359295
Molecular FormulaC12H10ClFN2O2S3
Molecular Weight364.88 g/mol
Exact Mass363.96
IUPAC Name4-[[(5-chlorothiophen-2-yl)sulfonylamino]methyl]-3-fluorobenzenecarbothioamide
SMILESNC(=S)c1ccc(CNS(=O)(=O)c2ccc(Cl)s2)c(F)c1
InChIInChI=1S/C12H10ClFN2O2S3/c13-10-3-4-11(20-10)21(17,18)16-6-8-2-1-7(12(15)19)5-9(8)14/h1-5,16H,6H2,(H2,15,19)
InChIKeyCDNUPHPSCUOKBS-UHFFFAOYSA-N
XLogP2.65
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.88
LogP ≤ 52.65
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-4-[(thiophen-2-ylsulfonylamino)methyl]benzenecarbothioamide
CID 63359251
4-[[(3-bromothiophen-2-yl)sulfonylamino]methyl]-3-fluorobenzenecarbothioamide
CID 63359168
5-[(2-fluorophenyl)methylsulfamoyl]thiophene-2-carbothioamide
CID 106270100
3-fluoro-4-[(2-methylpropylsulfamoylamino)methyl]benzenecarbothioamide
CID 114815290
5-chloro-N-[(2-hydroxyphenyl)methyl]thiophene-2-sulfonamide
CID 113317167
4-chloro-3-[(5-chlorothiophen-2-yl)methylsulfamoyl]benzenecarbothioamide
CID 80695861
N-[(4-carbamothioyl-2-fluorophenyl)methyl]-4-chlorobenzamide
CID 63359465
4-[[(5-chlorothiophen-2-yl)sulfonylamino]methyl]benzoic acid
CID 43235820
4-[[(4-chlorophenyl)sulfonylamino]methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 141280678
3-fluoro-N'-hydroxy-4-[(thiophen-2-ylsulfonylamino)methyl]benzenecarboximidamide
CID 76995429
5-bromo-N-[(2,4-difluorophenyl)methyl]thiophene-2-sulfonamide
CID 6737105
3-[(5-chlorothiophen-2-yl)sulfonylamino]-2-hydroxypropanamide
CID 107258327

Frequently Asked Questions

What is the IUPAC name of 4-[[(5-chlorothiophen-2-yl)sulfonylamino]methyl]-3-fluorobenzenecarbothioamide?
The IUPAC name of 4-[[(5-chlorothiophen-2-yl)sulfonylamino]methyl]-3-fluorobenzenecarbothioamide (CID 63359295) is 4-[[(5-chlorothiophen-2-yl)sulfonylamino]methyl]-3-fluorobenzenecarbothioamide.
What is the SMILES notation for 4-[[(5-chlorothiophen-2-yl)sulfonylamino]methyl]-3-fluorobenzenecarbothioamide?
The canonical SMILES for 4-[[(5-chlorothiophen-2-yl)sulfonylamino]methyl]-3-fluorobenzenecarbothioamide is NC(=S)c1ccc(CNS(=O)(=O)c2ccc(Cl)s2)c(F)c1.
What is the InChIKey of 4-[[(5-chlorothiophen-2-yl)sulfonylamino]methyl]-3-fluorobenzenecarbothioamide?
The InChIKey is CDNUPHPSCUOKBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClFN2O2S3/c13-10-3-4-11(20-10)21(17,18)16-6-8-2-1-7(12(15)19)5-9(8)14/h1-5,16H,6H2,(H2,15,19).
What are the key properties of 4-[[(5-chlorothiophen-2-yl)sulfonylamino]methyl]-3-fluorobenzenecarbothioamide?
4-[[(5-chlorothiophen-2-yl)sulfonylamino]methyl]-3-fluorobenzenecarbothioamide has a molecular weight of 364.88 g/mol, XLogP of 2.65, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(5-chlorothiophen-2-yl)sulfonylamino]methyl]-3-fluorobenzenecarbothioamide is sourced from PubChem (CID 63359295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).