5-bromo-2-(propan-2-ylsulfonylamino)benzenecarbothioamide

C10H13BrN2O2S2 — CID 82704270

IUPAC5-bromo-2-(propan-2-ylsulfonylamino)benzenecarbothioamide
SMILESCC(C)S(=O)(=O)Nc1ccc(Br)cc1C(N)=S
InChIInChI=1S/C10H13BrN2O2S2/c1-6(2)17(14,15)13-9-4-3-7(11)5-8(9)10(12)16/h3-6,13H,1-2H3,(H2,12,16)
InChIKeyIKFSPAUMTFNLFW-UHFFFAOYSA-N
MW337.26 g/mol
LogP2.23
Rot. Bonds4

About 5-bromo-2-(propan-2-ylsulfonylamino)benzenecarbothioamide

5-bromo-2-(propan-2-ylsulfonylamino)benzenecarbothioamide (PubChem CID 82704270) has the molecular formula C10H13BrN2O2S2 and a molecular weight of 337.26 g/mol. Its IUPAC name is 5-bromo-2-(propan-2-ylsulfonylamino)benzenecarbothioamide.

Molecular Properties

Compound Name5-bromo-2-(propan-2-ylsulfonylamino)benzenecarbothioamide
PubChem CID82704270
Molecular FormulaC10H13BrN2O2S2
Molecular Weight337.26 g/mol
Exact Mass335.96
IUPAC Name5-bromo-2-(propan-2-ylsulfonylamino)benzenecarbothioamide
SMILESCC(C)S(=O)(=O)Nc1ccc(Br)cc1C(N)=S
InChIInChI=1S/C10H13BrN2O2S2/c1-6(2)17(14,15)13-9-4-3-7(11)5-8(9)10(12)16/h3-6,13H,1-2H3,(H2,12,16)
InChIKeyIKFSPAUMTFNLFW-UHFFFAOYSA-N
XLogP2.23
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.26
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-bromo-2-(propan-2-ylsulfonylamino)benzenecarbothioamide 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-2-[(2-methylphenyl)sulfonylamino]benzenecarbothioamide
CID 82694519
N-(4-bromo-2-carbamothioylphenyl)-2-methylpropanamide
CID 82703957
1-(4-bromo-2-carbamothioylphenyl)-3-propan-2-ylurea
CID 82703964
5-bromo-2-[(2-fluorophenyl)sulfonylamino]benzenecarbothioamide
CID 82694314
5-bromo-2-[(2-ethyl-1H-imidazol-5-yl)sulfonylamino]benzenecarbothioamide
CID 82694218
5-bromo-2-[(1-methoxy-1-oxopropan-2-yl)sulfonylamino]benzoic acid
CID 62072595
3-methoxy-4-(propan-2-ylsulfonylamino)benzenecarbothioamide
CID 104849487
N-(4-bromo-2-carbamothioylphenyl)-2-methylpentanamide
CID 82704115
5-bromo-2-(2-methoxypropylamino)benzenecarbothioamide
CID 102698271
5-bromo-2-(propylamino)benzenecarbothioamide
CID 114891112
methyl 2-(4-bromo-2-carbamothioylanilino)-4-methylpentanoate
CID 114891617
4-bromo-2-[(4-bromophenyl)sulfonylamino]benzenecarbothioamide
CID 107799027

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(propan-2-ylsulfonylamino)benzenecarbothioamide?
The IUPAC name of 5-bromo-2-(propan-2-ylsulfonylamino)benzenecarbothioamide (CID 82704270) is 5-bromo-2-(propan-2-ylsulfonylamino)benzenecarbothioamide.
What is the SMILES notation for 5-bromo-2-(propan-2-ylsulfonylamino)benzenecarbothioamide?
The canonical SMILES for 5-bromo-2-(propan-2-ylsulfonylamino)benzenecarbothioamide is CC(C)S(=O)(=O)Nc1ccc(Br)cc1C(N)=S.
What is the InChIKey of 5-bromo-2-(propan-2-ylsulfonylamino)benzenecarbothioamide?
The InChIKey is IKFSPAUMTFNLFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrN2O2S2/c1-6(2)17(14,15)13-9-4-3-7(11)5-8(9)10(12)16/h3-6,13H,1-2H3,(H2,12,16).
What are the key properties of 5-bromo-2-(propan-2-ylsulfonylamino)benzenecarbothioamide?
5-bromo-2-(propan-2-ylsulfonylamino)benzenecarbothioamide has a molecular weight of 337.26 g/mol, XLogP of 2.23, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(propan-2-ylsulfonylamino)benzenecarbothioamide is sourced from PubChem (CID 82704270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).