2-[(3,4-dimethylphenyl)sulfonylamino]-2-methylbutanethioamide

C13H20N2O2S2 — CID 61124872

IUPAC2-[(3,4-dimethylphenyl)sulfonylamino]-2-methylbutanethioamide
SMILESCCC(C)(NS(=O)(=O)c1ccc(C)c(C)c1)C(N)=S
InChIInChI=1S/C13H20N2O2S2/c1-5-13(4,12(14)18)15-19(16,17)11-7-6-9(2)10(3)8-11/h6-8,15H,5H2,1-4H3,(H2,14,18)
InChIKeyGLHKZFGZUWWYCB-UHFFFAOYSA-N
MW300.45 g/mol
LogP2.04
Rot. Bonds5

About 2-[(3,4-dimethylphenyl)sulfonylamino]-2-methylbutanethioamide

2-[(3,4-dimethylphenyl)sulfonylamino]-2-methylbutanethioamide (PubChem CID 61124872) has the molecular formula C13H20N2O2S2 and a molecular weight of 300.45 g/mol. Its IUPAC name is 2-[(3,4-dimethylphenyl)sulfonylamino]-2-methylbutanethioamide.

Molecular Properties

Compound Name2-[(3,4-dimethylphenyl)sulfonylamino]-2-methylbutanethioamide
PubChem CID61124872
Molecular FormulaC13H20N2O2S2
Molecular Weight300.45 g/mol
Exact Mass300.10
IUPAC Name2-[(3,4-dimethylphenyl)sulfonylamino]-2-methylbutanethioamide
SMILESCCC(C)(NS(=O)(=O)c1ccc(C)c(C)c1)C(N)=S
InChIInChI=1S/C13H20N2O2S2/c1-5-13(4,12(14)18)15-19(16,17)11-7-6-9(2)10(3)8-11/h6-8,15H,5H2,1-4H3,(H2,14,18)
InChIKeyGLHKZFGZUWWYCB-UHFFFAOYSA-N
XLogP2.04
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.45
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(benzenesulfonamido)-2-methylbutanethioamide
CID 61124279
2-methyl-4-(3-methylpentan-3-ylsulfamoyl)benzenecarbothioamide
CID 106329096
N-[3-(aminomethyl)pentan-3-yl]-3,4-dimethylbenzenesulfonamide
CID 61124942
2-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]-2-methylbutanethioamide
CID 79989092
2-[(2-chlorophenyl)sulfonylamino]-2-methylbutanethioamide
CID 61123488
5-[3-(aminomethyl)pentan-3-ylsulfamoyl]-2-methylbenzamide
CID 63888193
N-(1-bromo-2-methylpropan-2-yl)-3,4-dimethylbenzenesulfonamide
CID 114298501
2-[(4-chlorophenyl)sulfonylamino]-2-ethylbutanethioamide
CID 61124089
2-methyl-2-[(2-methyl-1,3-thiazol-5-yl)sulfonylamino]butanethioamide
CID 103414629
3-amino-N-(1-hydroxy-2-methylbutan-2-yl)-4-methylbenzenesulfonamide
CID 64549704
N-[2-[(3,4-dimethylphenyl)sulfonylamino]ethyl]-3,4-dimethylbenzenesulfonamide
CID 30170531
4-methoxy-3-methyl-N-(2-methylbutan-2-yl)benzenesulfonamide
CID 37478612

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethylphenyl)sulfonylamino]-2-methylbutanethioamide?
The IUPAC name of 2-[(3,4-dimethylphenyl)sulfonylamino]-2-methylbutanethioamide (CID 61124872) is 2-[(3,4-dimethylphenyl)sulfonylamino]-2-methylbutanethioamide.
What is the SMILES notation for 2-[(3,4-dimethylphenyl)sulfonylamino]-2-methylbutanethioamide?
The canonical SMILES for 2-[(3,4-dimethylphenyl)sulfonylamino]-2-methylbutanethioamide is CCC(C)(NS(=O)(=O)c1ccc(C)c(C)c1)C(N)=S.
What is the InChIKey of 2-[(3,4-dimethylphenyl)sulfonylamino]-2-methylbutanethioamide?
The InChIKey is GLHKZFGZUWWYCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S2/c1-5-13(4,12(14)18)15-19(16,17)11-7-6-9(2)10(3)8-11/h6-8,15H,5H2,1-4H3,(H2,14,18).
What are the key properties of 2-[(3,4-dimethylphenyl)sulfonylamino]-2-methylbutanethioamide?
2-[(3,4-dimethylphenyl)sulfonylamino]-2-methylbutanethioamide has a molecular weight of 300.45 g/mol, XLogP of 2.04, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethylphenyl)sulfonylamino]-2-methylbutanethioamide is sourced from PubChem (CID 61124872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).