3-[(3,4-dimethylphenyl)sulfonyl-methylamino]-2-methylpropanethioamide

C13H20N2O2S2 — CID 54991874

IUPAC3-[(3,4-dimethylphenyl)sulfonyl-methylamino]-2-methylpropanethioamide
SMILESCc1ccc(S(=O)(=O)N(C)CC(C)C(N)=S)cc1C
InChIInChI=1S/C13H20N2O2S2/c1-9-5-6-12(7-10(9)2)19(16,17)15(4)8-11(3)13(14)18/h5-7,11H,8H2,1-4H3,(H2,14,18)
InChIKeyBVLXISFEAJJJKR-UHFFFAOYSA-N
MW300.45 g/mol
LogP1.85
Rot. Bonds5

About 3-[(3,4-dimethylphenyl)sulfonyl-methylamino]-2-methylpropanethioamide

3-[(3,4-dimethylphenyl)sulfonyl-methylamino]-2-methylpropanethioamide (PubChem CID 54991874) has the molecular formula C13H20N2O2S2 and a molecular weight of 300.45 g/mol. Its IUPAC name is 3-[(3,4-dimethylphenyl)sulfonyl-methylamino]-2-methylpropanethioamide.

Molecular Properties

Compound Name3-[(3,4-dimethylphenyl)sulfonyl-methylamino]-2-methylpropanethioamide
PubChem CID54991874
Molecular FormulaC13H20N2O2S2
Molecular Weight300.45 g/mol
Exact Mass300.10
IUPAC Name3-[(3,4-dimethylphenyl)sulfonyl-methylamino]-2-methylpropanethioamide
SMILESCc1ccc(S(=O)(=O)N(C)CC(C)C(N)=S)cc1C
InChIInChI=1S/C13H20N2O2S2/c1-9-5-6-12(7-10(9)2)19(16,17)15(4)8-11(3)13(14)18/h5-7,11H,8H2,1-4H3,(H2,14,18)
InChIKeyBVLXISFEAJJJKR-UHFFFAOYSA-N
XLogP1.85
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.45
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[2-hydroxypropyl(methyl)sulfamoyl]-2-methylbenzamide
CID 62333140
N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-N,3,4-trimethylbenzenesulfonamide
CID 110291277
N-(3-amino-2-methyl-3-sulfanylidenepropyl)-2-(3,4-dimethylphenyl)-N-methylacetamide
CID 62537312
3-amino-N,4-dimethyl-N-(2-methylbutyl)benzenesulfonamide
CID 43295498
4-amino-N-(2-methoxypropyl)-N,3-dimethylbenzenesulfonamide
CID 112754384
N-(1-amino-2-methylpropan-2-yl)-N,3,4-trimethylbenzenesulfonamide
CID 62008236
4-[2,2-dimethylpropyl(methyl)sulfamoyl]-2-methylbenzenecarbothioamide
CID 106920164
4-[butan-2-yl(methyl)sulfamoyl]-2-methylbenzenecarbothioamide
CID 106920014
3-[(1-ethyl-2-methylimidazol-4-yl)sulfonyl-methylamino]-2-methylpropanethioamide
CID 55030437
2-[(4-carbamothioyl-3-methylphenyl)sulfonyl-methylamino]-N,N-dimethylacetamide
CID 106920031
2-methyl-3-[methyl(3-methylbutylsulfonyl)amino]propanethioamide
CID 63857328
methyl 3-[(4-carbamoylphenyl)sulfonyl-methylamino]-2-methylpropanoate
CID 61059514

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dimethylphenyl)sulfonyl-methylamino]-2-methylpropanethioamide?
The IUPAC name of 3-[(3,4-dimethylphenyl)sulfonyl-methylamino]-2-methylpropanethioamide (CID 54991874) is 3-[(3,4-dimethylphenyl)sulfonyl-methylamino]-2-methylpropanethioamide.
What is the SMILES notation for 3-[(3,4-dimethylphenyl)sulfonyl-methylamino]-2-methylpropanethioamide?
The canonical SMILES for 3-[(3,4-dimethylphenyl)sulfonyl-methylamino]-2-methylpropanethioamide is Cc1ccc(S(=O)(=O)N(C)CC(C)C(N)=S)cc1C.
What is the InChIKey of 3-[(3,4-dimethylphenyl)sulfonyl-methylamino]-2-methylpropanethioamide?
The InChIKey is BVLXISFEAJJJKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S2/c1-9-5-6-12(7-10(9)2)19(16,17)15(4)8-11(3)13(14)18/h5-7,11H,8H2,1-4H3,(H2,14,18).
What are the key properties of 3-[(3,4-dimethylphenyl)sulfonyl-methylamino]-2-methylpropanethioamide?
3-[(3,4-dimethylphenyl)sulfonyl-methylamino]-2-methylpropanethioamide has a molecular weight of 300.45 g/mol, XLogP of 1.85, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dimethylphenyl)sulfonyl-methylamino]-2-methylpropanethioamide is sourced from PubChem (CID 54991874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).