2-methyl-4-(1-methylsulfinylpropan-2-ylsulfamoyl)benzenecarbothioamide

C12H18N2O3S3 — CID 106920361

IUPAC2-methyl-4-(1-methylsulfinylpropan-2-ylsulfamoyl)benzenecarbothioamide
SMILESCc1cc(S(=O)(=O)NC(C)CS(C)=O)ccc1C(N)=S
InChIInChI=1S/C12H18N2O3S3/c1-8-6-10(4-5-11(8)12(13)18)20(16,17)14-9(2)7-19(3)15/h4-6,9,14H,7H2,1-3H3,(H2,13,18)
InChIKeyAKPWSUGBLTWUHL-UHFFFAOYSA-N
MW334.49 g/mol
LogP0.67
Rot. Bonds6

About 2-methyl-4-(1-methylsulfinylpropan-2-ylsulfamoyl)benzenecarbothioamide

2-methyl-4-(1-methylsulfinylpropan-2-ylsulfamoyl)benzenecarbothioamide (PubChem CID 106920361) has the molecular formula C12H18N2O3S3 and a molecular weight of 334.49 g/mol. Its IUPAC name is 2-methyl-4-(1-methylsulfinylpropan-2-ylsulfamoyl)benzenecarbothioamide.

Molecular Properties

Compound Name2-methyl-4-(1-methylsulfinylpropan-2-ylsulfamoyl)benzenecarbothioamide
PubChem CID106920361
Molecular FormulaC12H18N2O3S3
Molecular Weight334.49 g/mol
Exact Mass334.05
IUPAC Name2-methyl-4-(1-methylsulfinylpropan-2-ylsulfamoyl)benzenecarbothioamide
SMILESCc1cc(S(=O)(=O)NC(C)CS(C)=O)ccc1C(N)=S
InChIInChI=1S/C12H18N2O3S3/c1-8-6-10(4-5-11(8)12(13)18)20(16,17)14-9(2)7-19(3)15/h4-6,9,14H,7H2,1-3H3,(H2,13,18)
InChIKeyAKPWSUGBLTWUHL-UHFFFAOYSA-N
XLogP0.67
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.49
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-4-(4-methylsulfinylbutan-2-ylsulfamoyl)benzenecarbothioamide
CID 106920369
2-methyl-4-(1-methylsulfonylpropan-2-ylsulfamoyl)benzenecarbothioamide
CID 106920261
2-[(4-carbamothioyl-3-methylphenyl)sulfonylamino]propanamide
CID 106920045
4-(3-ethylpentan-2-ylsulfamoyl)-2-methylbenzenecarbothioamide
CID 106920226
4-(dicyclopropylmethylsulfamoyl)-2-methylbenzenecarbothioamide
CID 106920118
2-methyl-4-(2-propan-2-yloxyethylsulfamoyl)benzenecarbothioamide
CID 106920339
4-(2-ethylsulfinylethylsulfamoyl)-2-methylbenzenecarbothioamide
CID 106920372
3-bromo-4-chloro-N-(1-methylsulfinylpropan-2-yl)benzenesulfonamide
CID 106546751
2-methyl-4-(3-methylsulfanylbutylsulfamoyl)benzenecarbothioamide
CID 106920370
2-methyl-4-(3-methylpentan-3-ylsulfamoyl)benzenecarbothioamide
CID 106329096
2-methyl-4-(3-methylsulfonylpropylsulfamoyl)benzenecarbothioamide
CID 106920150
4-[butan-2-yl(methyl)sulfamoyl]-2-methylbenzenecarbothioamide
CID 106920014

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(1-methylsulfinylpropan-2-ylsulfamoyl)benzenecarbothioamide?
The IUPAC name of 2-methyl-4-(1-methylsulfinylpropan-2-ylsulfamoyl)benzenecarbothioamide (CID 106920361) is 2-methyl-4-(1-methylsulfinylpropan-2-ylsulfamoyl)benzenecarbothioamide.
What is the SMILES notation for 2-methyl-4-(1-methylsulfinylpropan-2-ylsulfamoyl)benzenecarbothioamide?
The canonical SMILES for 2-methyl-4-(1-methylsulfinylpropan-2-ylsulfamoyl)benzenecarbothioamide is Cc1cc(S(=O)(=O)NC(C)CS(C)=O)ccc1C(N)=S.
What is the InChIKey of 2-methyl-4-(1-methylsulfinylpropan-2-ylsulfamoyl)benzenecarbothioamide?
The InChIKey is AKPWSUGBLTWUHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3S3/c1-8-6-10(4-5-11(8)12(13)18)20(16,17)14-9(2)7-19(3)15/h4-6,9,14H,7H2,1-3H3,(H2,13,18).
What are the key properties of 2-methyl-4-(1-methylsulfinylpropan-2-ylsulfamoyl)benzenecarbothioamide?
2-methyl-4-(1-methylsulfinylpropan-2-ylsulfamoyl)benzenecarbothioamide has a molecular weight of 334.49 g/mol, XLogP of 0.67, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(1-methylsulfinylpropan-2-ylsulfamoyl)benzenecarbothioamide is sourced from PubChem (CID 106920361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).