4-[butan-2-yl(methyl)sulfamoyl]-2-methylbenzenecarbothioamide

C13H20N2O2S2 — CID 106920014

IUPAC4-[butan-2-yl(methyl)sulfamoyl]-2-methylbenzenecarbothioamide
SMILESCCC(C)N(C)S(=O)(=O)c1ccc(C(N)=S)c(C)c1
InChIInChI=1S/C13H20N2O2S2/c1-5-10(3)15(4)19(16,17)11-6-7-12(13(14)18)9(2)8-11/h6-8,10H,5H2,1-4H3,(H2,14,18)
InChIKeyRIVWWQLSWPMAPR-UHFFFAOYSA-N
MW300.45 g/mol
LogP2.05
Rot. Bonds5

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

4-[butan-2-yl(methyl)sulfamoyl]-2-methylbenzenecarbothioamide (PubChem CID 106920014) has the molecular formula C13H20N2O2S2 and a molecular weight of 300.45 g/mol. Its IUPAC name is 4-[butan-2-yl(methyl)sulfamoyl]-2-methylbenzenecarbothioamide.

Molecular Properties

Compound Name4-[butan-2-yl(methyl)sulfamoyl]-2-methylbenzenecarbothioamide
PubChem CID106920014
Molecular FormulaC13H20N2O2S2
Molecular Weight300.45 g/mol
Exact Mass300.10
IUPAC Name4-[butan-2-yl(methyl)sulfamoyl]-2-methylbenzenecarbothioamide
SMILESCCC(C)N(C)S(=O)(=O)c1ccc(C(N)=S)c(C)c1
InChIInChI=1S/C13H20N2O2S2/c1-5-10(3)15(4)19(16,17)11-6-7-12(13(14)18)9(2)8-11/h6-8,10H,5H2,1-4H3,(H2,14,18)
InChIKeyRIVWWQLSWPMAPR-UHFFFAOYSA-N
XLogP2.05
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 ≤ 52.05
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

4-[2,2-dimethylpropyl(methyl)sulfamoyl]-2-methylbenzenecarbothioamide
CID 106920164
2-[(4-carbamothioyl-3-methylphenyl)sulfonyl-methylamino]-N,N-dimethylacetamide
CID 106920031
2-fluoro-5-[1-hydroxypropan-2-yl(methyl)sulfamoyl]benzenecarbothioamide
CID 104551999
4-(3-ethylpentan-2-ylsulfamoyl)-2-methylbenzenecarbothioamide
CID 106920226
2-[4-[butan-2-yl(methyl)sulfamoyl]phenyl]ethanethioamide
CID 79185920
4-[cyclohexyl(methyl)sulfamoyl]-2-methylbenzenecarbothioamide
CID 106919946
2-methyl-4-[methyl(pyridin-4-yl)sulfamoyl]benzenecarbothioamide
CID 106935867
2-[(4-carbamothioyl-3-methylphenyl)sulfonylamino]propanamide
CID 106920045
2-methyl-4-(1-methylsulfonylpropan-2-ylsulfamoyl)benzenecarbothioamide
CID 106920261
2-methyl-4-(3-methylpentan-3-ylsulfamoyl)benzenecarbothioamide
CID 106329096
3-[(3,4-difluorophenyl)sulfonyl-methylamino]butanethioamide
CID 63223597
2-methyl-4-(2-propan-2-yloxyethylsulfamoyl)benzenecarbothioamide
CID 106920339

Frequently Asked Questions

What is the IUPAC name of 4-[butan-2-yl(methyl)sulfamoyl]-2-methylbenzenecarbothioamide?
The IUPAC name of 4-[butan-2-yl(methyl)sulfamoyl]-2-methylbenzenecarbothioamide (CID 106920014) is 4-[butan-2-yl(methyl)sulfamoyl]-2-methylbenzenecarbothioamide.
What is the SMILES notation for 4-[butan-2-yl(methyl)sulfamoyl]-2-methylbenzenecarbothioamide?
The canonical SMILES for 4-[butan-2-yl(methyl)sulfamoyl]-2-methylbenzenecarbothioamide is CCC(C)N(C)S(=O)(=O)c1ccc(C(N)=S)c(C)c1.
What is the InChIKey of 4-[butan-2-yl(methyl)sulfamoyl]-2-methylbenzenecarbothioamide?
The InChIKey is RIVWWQLSWPMAPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S2/c1-5-10(3)15(4)19(16,17)11-6-7-12(13(14)18)9(2)8-11/h6-8,10H,5H2,1-4H3,(H2,14,18).
What are the key properties of 4-[butan-2-yl(methyl)sulfamoyl]-2-methylbenzenecarbothioamide?
4-[butan-2-yl(methyl)sulfamoyl]-2-methylbenzenecarbothioamide has a molecular weight of 300.45 g/mol, XLogP of 2.05, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[butan-2-yl(methyl)sulfamoyl]-2-methylbenzenecarbothioamide is sourced from PubChem (CID 106920014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).