2-[(5-bromo-4-chlorothiophen-2-yl)sulfonylamino]-2-cyclohexylethanethioamide

C12H16BrClN2O2S3 — CID 80577398

IUPAC2-[(5-bromo-4-chlorothiophen-2-yl)sulfonylamino]-2-cyclohexylethanethioamide
SMILESNC(=S)C(NS(=O)(=O)c1cc(Cl)c(Br)s1)C1CCCCC1
InChIInChI=1S/C12H16BrClN2O2S3/c13-11-8(14)6-9(20-11)21(17,18)16-10(12(15)19)7-4-2-1-3-5-7/h6-7,10,16H,1-5H2,(H2,15,19)
InChIKeyPVGCWBWBKBGBFQ-UHFFFAOYSA-N
MW431.83 g/mol
LogP3.68
Rot. Bonds5

About 2-[(5-bromo-4-chlorothiophen-2-yl)sulfonylamino]-2-cyclohexylethanethioamide

2-[(5-bromo-4-chlorothiophen-2-yl)sulfonylamino]-2-cyclohexylethanethioamide (PubChem CID 80577398) has the molecular formula C12H16BrClN2O2S3 and a molecular weight of 431.83 g/mol. Its IUPAC name is 2-[(5-bromo-4-chlorothiophen-2-yl)sulfonylamino]-2-cyclohexylethanethioamide.

Molecular Properties

Compound Name2-[(5-bromo-4-chlorothiophen-2-yl)sulfonylamino]-2-cyclohexylethanethioamide
PubChem CID80577398
Molecular FormulaC12H16BrClN2O2S3
Molecular Weight431.83 g/mol
Exact Mass429.92
IUPAC Name2-[(5-bromo-4-chlorothiophen-2-yl)sulfonylamino]-2-cyclohexylethanethioamide
SMILESNC(=S)C(NS(=O)(=O)c1cc(Cl)c(Br)s1)C1CCCCC1
InChIInChI=1S/C12H16BrClN2O2S3/c13-11-8(14)6-9(20-11)21(17,18)16-10(12(15)19)7-4-2-1-3-5-7/h6-7,10,16H,1-5H2,(H2,15,19)
InChIKeyPVGCWBWBKBGBFQ-UHFFFAOYSA-N
XLogP3.68
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.83
LogP ≤ 53.68
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-chlorothiophen-2-yl)sulfonylamino]-2-cyclohexylethanethioamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-4-chlorothiophen-2-yl)sulfonylamino]-2-cyclohexylethanethioamide?
The IUPAC name of 2-[(5-bromo-4-chlorothiophen-2-yl)sulfonylamino]-2-cyclohexylethanethioamide (CID 80577398) is 2-[(5-bromo-4-chlorothiophen-2-yl)sulfonylamino]-2-cyclohexylethanethioamide.
What is the SMILES notation for 2-[(5-bromo-4-chlorothiophen-2-yl)sulfonylamino]-2-cyclohexylethanethioamide?
The canonical SMILES for 2-[(5-bromo-4-chlorothiophen-2-yl)sulfonylamino]-2-cyclohexylethanethioamide is NC(=S)C(NS(=O)(=O)c1cc(Cl)c(Br)s1)C1CCCCC1.
What is the InChIKey of 2-[(5-bromo-4-chlorothiophen-2-yl)sulfonylamino]-2-cyclohexylethanethioamide?
The InChIKey is PVGCWBWBKBGBFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrClN2O2S3/c13-11-8(14)6-9(20-11)21(17,18)16-10(12(15)19)7-4-2-1-3-5-7/h6-7,10,16H,1-5H2,(H2,15,19).
What are the key properties of 2-[(5-bromo-4-chlorothiophen-2-yl)sulfonylamino]-2-cyclohexylethanethioamide?
2-[(5-bromo-4-chlorothiophen-2-yl)sulfonylamino]-2-cyclohexylethanethioamide has a molecular weight of 431.83 g/mol, XLogP of 3.68, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-4-chlorothiophen-2-yl)sulfonylamino]-2-cyclohexylethanethioamide is sourced from PubChem (CID 80577398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).