2-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]-5-fluorobenzenecarbothioamide

C12H10BrFN2O2S3 — CID 82016998

IUPAC2-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]-5-fluorobenzenecarbothioamide
SMILESCc1cc(S(=O)(=O)Nc2ccc(F)cc2C(N)=S)sc1Br
InChIInChI=1S/C12H10BrFN2O2S3/c1-6-4-10(20-11(6)13)21(17,18)16-9-3-2-7(14)5-8(9)12(15)19/h2-5,16H,1H3,(H2,15,19)
InChIKeyUERMSJOORNUDET-UHFFFAOYSA-N
MW409.33 g/mol
LogP3.39
Rot. Bonds4

About 2-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]-5-fluorobenzenecarbothioamide

2-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]-5-fluorobenzenecarbothioamide (PubChem CID 82016998) has the molecular formula C12H10BrFN2O2S3 and a molecular weight of 409.33 g/mol. Its IUPAC name is 2-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]-5-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name2-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]-5-fluorobenzenecarbothioamide
PubChem CID82016998
Molecular FormulaC12H10BrFN2O2S3
Molecular Weight409.33 g/mol
Exact Mass407.91
IUPAC Name2-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]-5-fluorobenzenecarbothioamide
SMILESCc1cc(S(=O)(=O)Nc2ccc(F)cc2C(N)=S)sc1Br
InChIInChI=1S/C12H10BrFN2O2S3/c1-6-4-10(20-11(6)13)21(17,18)16-9-3-2-7(14)5-8(9)12(15)19/h2-5,16H,1H3,(H2,15,19)
InChIKeyUERMSJOORNUDET-UHFFFAOYSA-N
XLogP3.39
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.33
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]-5-fluorobenzenecarbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-bromo-N-(4-fluorophenyl)-4-methylthiophene-2-sulfonamide
CID 79933721
5-fluoro-2-[(4-fluorophenyl)sulfonylamino]benzenecarbothioamide
CID 82683778
2-[(3-bromophenyl)sulfonylamino]-5-fluorobenzenecarbothioamide
CID 82016859
2-[(5-chloro-4-methylthiophen-2-yl)sulfonylamino]-5-fluorobenzoic acid
CID 103099620
N-(4-amino-2-bromophenyl)-5-bromo-4-methylthiophene-2-sulfonamide
CID 79988514
5-bromo-N-(3-fluoro-2-methylphenyl)-4-methylthiophene-2-sulfonamide
CID 79933429
methyl 2-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]benzoate
CID 79912735
5-[(2-bromo-5-fluorophenyl)sulfamoyl]-3-methylthiophene-2-carboxylic acid
CID 103752852
2-(ethylsulfamoylamino)-5-fluorobenzenecarbothioamide
CID 114808511
5-bromo-N-(2-cyano-3-fluorophenyl)-4-methylthiophene-2-sulfonamide
CID 79989335
5-bromo-N-(4-hydroxy-2,5-dimethylphenyl)-4-methylthiophene-2-sulfonamide
CID 106831901
5-fluoro-2-(2-methylsulfonylethylsulfonylamino)benzenecarbothioamide
CID 82016244

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]-5-fluorobenzenecarbothioamide?
The IUPAC name of 2-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]-5-fluorobenzenecarbothioamide (CID 82016998) is 2-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]-5-fluorobenzenecarbothioamide.
What is the SMILES notation for 2-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]-5-fluorobenzenecarbothioamide?
The canonical SMILES for 2-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]-5-fluorobenzenecarbothioamide is Cc1cc(S(=O)(=O)Nc2ccc(F)cc2C(N)=S)sc1Br.
What is the InChIKey of 2-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]-5-fluorobenzenecarbothioamide?
The InChIKey is UERMSJOORNUDET-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrFN2O2S3/c1-6-4-10(20-11(6)13)21(17,18)16-9-3-2-7(14)5-8(9)12(15)19/h2-5,16H,1H3,(H2,15,19).
What are the key properties of 2-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]-5-fluorobenzenecarbothioamide?
2-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]-5-fluorobenzenecarbothioamide has a molecular weight of 409.33 g/mol, XLogP of 3.39, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]-5-fluorobenzenecarbothioamide is sourced from PubChem (CID 82016998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).