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

C12H10BrFN2O2S3 — CID 63359168

IUPAC4-[[(3-bromothiophen-2-yl)sulfonylamino]methyl]-3-fluorobenzenecarbothioamide
SMILESNC(=S)c1ccc(CNS(=O)(=O)c2sccc2Br)c(F)c1
InChIInChI=1S/C12H10BrFN2O2S3/c13-9-3-4-20-12(9)21(17,18)16-6-8-2-1-7(11(15)19)5-10(8)14/h1-5,16H,6H2,(H2,15,19)
InChIKeyFYBZRRHYMQMWOU-UHFFFAOYSA-N
MW409.33 g/mol
LogP2.76
Rot. Bonds5

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

4-[[(3-bromothiophen-2-yl)sulfonylamino]methyl]-3-fluorobenzenecarbothioamide (PubChem CID 63359168) has the molecular formula C12H10BrFN2O2S3 and a molecular weight of 409.33 g/mol. Its IUPAC name is 4-[[(3-bromothiophen-2-yl)sulfonylamino]methyl]-3-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name4-[[(3-bromothiophen-2-yl)sulfonylamino]methyl]-3-fluorobenzenecarbothioamide
PubChem CID63359168
Molecular FormulaC12H10BrFN2O2S3
Molecular Weight409.33 g/mol
Exact Mass407.91
IUPAC Name4-[[(3-bromothiophen-2-yl)sulfonylamino]methyl]-3-fluorobenzenecarbothioamide
SMILESNC(=S)c1ccc(CNS(=O)(=O)c2sccc2Br)c(F)c1
InChIInChI=1S/C12H10BrFN2O2S3/c13-9-3-4-20-12(9)21(17,18)16-6-8-2-1-7(11(15)19)5-10(8)14/h1-5,16H,6H2,(H2,15,19)
InChIKeyFYBZRRHYMQMWOU-UHFFFAOYSA-N
XLogP2.76
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.33
LogP ≤ 52.76
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-[[(5-chlorothiophen-2-yl)sulfonylamino]methyl]-3-fluorobenzenecarbothioamide
CID 63359295
2-[(3-bromothiophen-2-yl)sulfonylamino]ethanethioamide
CID 61457900
3-fluoro-4-[(2-methylpropylsulfamoylamino)methyl]benzenecarbothioamide
CID 114815290
3-bromo-N-[(3-chloro-4-fluorophenyl)methyl]thiophene-2-sulfonamide
CID 55086258
3-fluoro-N'-hydroxy-4-[(thiophen-2-ylsulfonylamino)methyl]benzenecarboximidamide
CID 76995429
N-[(3-amino-2-methylphenyl)methyl]-3-bromothiophene-2-sulfonamide
CID 103110455
3-bromo-N-(3,4,5-trifluorophenyl)thiophene-2-sulfonamide
CID 55119423
3-bromo-N-ethylthiophene-2-sulfonamide
CID 61072476
4-[(3-bromothiophen-2-yl)methoxy]-3-fluorobenzenecarbothioamide
CID 107665954
3-bromo-N-(cyanomethyl)thiophene-2-sulfonamide
CID 61458188
N-[(4-carbamothioyl-2-fluorophenyl)methyl]-4-chlorobenzamide
CID 63359465

Frequently Asked Questions

What is the IUPAC name of 4-[[(3-bromothiophen-2-yl)sulfonylamino]methyl]-3-fluorobenzenecarbothioamide?
The IUPAC name of 4-[[(3-bromothiophen-2-yl)sulfonylamino]methyl]-3-fluorobenzenecarbothioamide (CID 63359168) is 4-[[(3-bromothiophen-2-yl)sulfonylamino]methyl]-3-fluorobenzenecarbothioamide.
What is the SMILES notation for 4-[[(3-bromothiophen-2-yl)sulfonylamino]methyl]-3-fluorobenzenecarbothioamide?
The canonical SMILES for 4-[[(3-bromothiophen-2-yl)sulfonylamino]methyl]-3-fluorobenzenecarbothioamide is NC(=S)c1ccc(CNS(=O)(=O)c2sccc2Br)c(F)c1.
What is the InChIKey of 4-[[(3-bromothiophen-2-yl)sulfonylamino]methyl]-3-fluorobenzenecarbothioamide?
The InChIKey is FYBZRRHYMQMWOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrFN2O2S3/c13-9-3-4-20-12(9)21(17,18)16-6-8-2-1-7(11(15)19)5-10(8)14/h1-5,16H,6H2,(H2,15,19).
What are the key properties of 4-[[(3-bromothiophen-2-yl)sulfonylamino]methyl]-3-fluorobenzenecarbothioamide?
4-[[(3-bromothiophen-2-yl)sulfonylamino]methyl]-3-fluorobenzenecarbothioamide has a molecular weight of 409.33 g/mol, XLogP of 2.76, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3-bromothiophen-2-yl)sulfonylamino]methyl]-3-fluorobenzenecarbothioamide is sourced from PubChem (CID 63359168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).