3-[(3-bromophenyl)sulfonylamino]pentanethioamide

C11H15BrN2O2S2 — CID 55101638

IUPAC3-[(3-bromophenyl)sulfonylamino]pentanethioamide
SMILESCCC(CC(N)=S)NS(=O)(=O)c1cccc(Br)c1
InChIInChI=1S/C11H15BrN2O2S2/c1-2-9(7-11(13)17)14-18(15,16)10-5-3-4-8(12)6-10/h3-6,9,14H,2,7H2,1H3,(H2,13,17)
InChIKeyWDMZSAGXHUOJDX-UHFFFAOYSA-N
MW351.29 g/mol
LogP2.18
Rot. Bonds6

About 3-[(3-bromophenyl)sulfonylamino]pentanethioamide

3-[(3-bromophenyl)sulfonylamino]pentanethioamide (PubChem CID 55101638) has the molecular formula C11H15BrN2O2S2 and a molecular weight of 351.29 g/mol. Its IUPAC name is 3-[(3-bromophenyl)sulfonylamino]pentanethioamide.

Molecular Properties

Compound Name3-[(3-bromophenyl)sulfonylamino]pentanethioamide
PubChem CID55101638
Molecular FormulaC11H15BrN2O2S2
Molecular Weight351.29 g/mol
Exact Mass349.98
IUPAC Name3-[(3-bromophenyl)sulfonylamino]pentanethioamide
SMILESCCC(CC(N)=S)NS(=O)(=O)c1cccc(Br)c1
InChIInChI=1S/C11H15BrN2O2S2/c1-2-9(7-11(13)17)14-18(15,16)10-5-3-4-8(12)6-10/h3-6,9,14H,2,7H2,1H3,(H2,13,17)
InChIKeyWDMZSAGXHUOJDX-UHFFFAOYSA-N
XLogP2.18
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.29
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[(3-bromophenyl)sulfonylamino]pentanethioamide 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

3-[(5-bromo-3-pyridinyl)sulfonylamino]pentanethioamide
CID 55101589
3-bromo-N-(1-cyanobutan-2-yl)benzenesulfonamide
CID 62648307
3-bromo-N-[(2S)-butan-2-yl]benzenesulfonamide
CID 7510199
3-[(2,5-dibromo-4-methylphenyl)sulfonylamino]pentanethioamide
CID 81327479
2-[(3-bromophenyl)sulfonylamino]-2-phenylethanethioamide
CID 61124489
3-bromo-N-[(2S)-pentan-2-yl]benzenesulfonamide
CID 92510419
3-amino-N-[(2R)-1-hydroxybutan-2-yl]benzenesulfonamide
CID 104868507
3-(3-bromophenyl)butanethioamide
CID 83924012
3-[(5-methylthiophen-2-yl)sulfonylamino]pentanethioamide
CID 55101734
3-(butan-2-ylsulfamoyl)benzenecarbothioamide
CID 24711607
(2R)-2-[(3-bromophenyl)sulfonylamino]-N-propylpropanamide
CID 8800873
3-(pentan-3-ylsulfamoyl)benzenesulfonyl chloride
CID 43108680

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromophenyl)sulfonylamino]pentanethioamide?
The IUPAC name of 3-[(3-bromophenyl)sulfonylamino]pentanethioamide (CID 55101638) is 3-[(3-bromophenyl)sulfonylamino]pentanethioamide.
What is the SMILES notation for 3-[(3-bromophenyl)sulfonylamino]pentanethioamide?
The canonical SMILES for 3-[(3-bromophenyl)sulfonylamino]pentanethioamide is CCC(CC(N)=S)NS(=O)(=O)c1cccc(Br)c1.
What is the InChIKey of 3-[(3-bromophenyl)sulfonylamino]pentanethioamide?
The InChIKey is WDMZSAGXHUOJDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN2O2S2/c1-2-9(7-11(13)17)14-18(15,16)10-5-3-4-8(12)6-10/h3-6,9,14H,2,7H2,1H3,(H2,13,17).
What are the key properties of 3-[(3-bromophenyl)sulfonylamino]pentanethioamide?
3-[(3-bromophenyl)sulfonylamino]pentanethioamide has a molecular weight of 351.29 g/mol, XLogP of 2.18, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromophenyl)sulfonylamino]pentanethioamide is sourced from PubChem (CID 55101638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).