2-[4-[butan-2-yl(methyl)sulfamoyl]phenyl]ethanethioamide

C13H20N2O2S2 — CID 79185920

IUPAC2-[4-[butan-2-yl(methyl)sulfamoyl]phenyl]ethanethioamide
SMILESCCC(C)N(C)S(=O)(=O)c1ccc(CC(N)=S)cc1
InChIInChI=1S/C13H20N2O2S2/c1-4-10(2)15(3)19(16,17)12-7-5-11(6-8-12)9-13(14)18/h5-8,10H,4,9H2,1-3H3,(H2,14,18)
InChIKeyIQLSGEGTICRXLC-UHFFFAOYSA-N
MW300.45 g/mol
LogP1.93
Rot. Bonds6

About 2-[4-[butan-2-yl(methyl)sulfamoyl]phenyl]ethanethioamide

2-[4-[butan-2-yl(methyl)sulfamoyl]phenyl]ethanethioamide (PubChem CID 79185920) has the molecular formula C13H20N2O2S2 and a molecular weight of 300.45 g/mol. Its IUPAC name is 2-[4-[butan-2-yl(methyl)sulfamoyl]phenyl]ethanethioamide.

Molecular Properties

Compound Name2-[4-[butan-2-yl(methyl)sulfamoyl]phenyl]ethanethioamide
PubChem CID79185920
Molecular FormulaC13H20N2O2S2
Molecular Weight300.45 g/mol
Exact Mass300.10
IUPAC Name2-[4-[butan-2-yl(methyl)sulfamoyl]phenyl]ethanethioamide
SMILESCCC(C)N(C)S(=O)(=O)c1ccc(CC(N)=S)cc1
InChIInChI=1S/C13H20N2O2S2/c1-4-10(2)15(3)19(16,17)12-7-5-11(6-8-12)9-13(14)18/h5-8,10H,4,9H2,1-3H3,(H2,14,18)
InChIKeyIQLSGEGTICRXLC-UHFFFAOYSA-N
XLogP1.93
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.45
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[4-[butan-2-yl(methyl)sulfamoyl]phenyl]ethanethioamide 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

2-[4-[ethyl(methyl)sulfamoyl]phenyl]ethanethioamide
CID 79186028
N-butan-2-yl-N-methyl-4-(methylaminomethyl)benzenesulfonamide
CID 60824808
4-[butan-2-yl(methyl)sulfamoyl]-2-methylbenzenecarbothioamide
CID 106920014
4-[butan-2-yl(methyl)sulfamoyl]benzenesulfonyl chloride
CID 43273019
2-[4-(2-methylbutylsulfamoyl)phenyl]ethanethioamide
CID 79196538
2-(4-methylsulfonylphenyl)ethanethioamide
CID 83969581
2-[4-(3-methylpentan-2-ylsulfamoyl)phenyl]ethanethioamide
CID 79186045
2-[[4-(2-amino-2-sulfanylideneethyl)phenyl]sulfonyl-methylamino]-N-ethylacetamide
CID 79186376
2-[4-[methyl(1-methylsulfanylpropan-2-yl)sulfamoyl]phenyl]acetic acid
CID 115985580
2-[4-[2-[butan-2-yl(methyl)amino]ethoxy]phenyl]ethanethioamide
CID 43290703
2-[4-[cyclopropylmethyl(ethyl)sulfamoyl]phenyl]ethanethioamide
CID 79195550
N-[(2S)-1-hydroxypropan-2-yl]-N-methyl-4-(2-methylpropyl)benzenesulfonamide
CID 97083157

Frequently Asked Questions

What is the IUPAC name of 2-[4-[butan-2-yl(methyl)sulfamoyl]phenyl]ethanethioamide?
The IUPAC name of 2-[4-[butan-2-yl(methyl)sulfamoyl]phenyl]ethanethioamide (CID 79185920) is 2-[4-[butan-2-yl(methyl)sulfamoyl]phenyl]ethanethioamide.
What is the SMILES notation for 2-[4-[butan-2-yl(methyl)sulfamoyl]phenyl]ethanethioamide?
The canonical SMILES for 2-[4-[butan-2-yl(methyl)sulfamoyl]phenyl]ethanethioamide is CCC(C)N(C)S(=O)(=O)c1ccc(CC(N)=S)cc1.
What is the InChIKey of 2-[4-[butan-2-yl(methyl)sulfamoyl]phenyl]ethanethioamide?
The InChIKey is IQLSGEGTICRXLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S2/c1-4-10(2)15(3)19(16,17)12-7-5-11(6-8-12)9-13(14)18/h5-8,10H,4,9H2,1-3H3,(H2,14,18).
What are the key properties of 2-[4-[butan-2-yl(methyl)sulfamoyl]phenyl]ethanethioamide?
2-[4-[butan-2-yl(methyl)sulfamoyl]phenyl]ethanethioamide has a molecular weight of 300.45 g/mol, XLogP of 1.93, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[butan-2-yl(methyl)sulfamoyl]phenyl]ethanethioamide is sourced from PubChem (CID 79185920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).