2-methyl-4-(4-methylsulfinylbutan-2-ylsulfamoyl)benzenecarbothioamide

C13H20N2O3S3 — CID 106920369

IUPAC2-methyl-4-(4-methylsulfinylbutan-2-ylsulfamoyl)benzenecarbothioamide
SMILESCc1cc(S(=O)(=O)NC(C)CCS(C)=O)ccc1C(N)=S
InChIInChI=1S/C13H20N2O3S3/c1-9-8-11(4-5-12(9)13(14)19)21(17,18)15-10(2)6-7-20(3)16/h4-5,8,10,15H,6-7H2,1-3H3,(H2,14,19)
InChIKeyARCIGJUJQDKAGT-UHFFFAOYSA-N
MW348.52 g/mol
LogP1.06
Rot. Bonds7

About 2-methyl-4-(4-methylsulfinylbutan-2-ylsulfamoyl)benzenecarbothioamide

2-methyl-4-(4-methylsulfinylbutan-2-ylsulfamoyl)benzenecarbothioamide (PubChem CID 106920369) has the molecular formula C13H20N2O3S3 and a molecular weight of 348.52 g/mol. Its IUPAC name is 2-methyl-4-(4-methylsulfinylbutan-2-ylsulfamoyl)benzenecarbothioamide.

Molecular Properties

Compound Name2-methyl-4-(4-methylsulfinylbutan-2-ylsulfamoyl)benzenecarbothioamide
PubChem CID106920369
Molecular FormulaC13H20N2O3S3
Molecular Weight348.52 g/mol
Exact Mass348.06
IUPAC Name2-methyl-4-(4-methylsulfinylbutan-2-ylsulfamoyl)benzenecarbothioamide
SMILESCc1cc(S(=O)(=O)NC(C)CCS(C)=O)ccc1C(N)=S
InChIInChI=1S/C13H20N2O3S3/c1-9-8-11(4-5-12(9)13(14)19)21(17,18)15-10(2)6-7-20(3)16/h4-5,8,10,15H,6-7H2,1-3H3,(H2,14,19)
InChIKeyARCIGJUJQDKAGT-UHFFFAOYSA-N
XLogP1.06
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.52
LogP ≤ 51.06
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-(1-methylsulfinylpropan-2-ylsulfamoyl)benzenecarbothioamide
CID 106920361
2-methyl-4-(1-methylsulfonylpropan-2-ylsulfamoyl)benzenecarbothioamide
CID 106920261
4-(aminomethyl)-3-methyl-N-(4-methylsulfinylbutan-2-yl)benzenesulfonamide
CID 106919600
2-[(4-carbamothioyl-3-methylphenyl)sulfonylamino]propanamide
CID 106920045
4-(3-ethylpentan-2-ylsulfamoyl)-2-methylbenzenecarbothioamide
CID 106920226
4-(dicyclopropylmethylsulfamoyl)-2-methylbenzenecarbothioamide
CID 106920118
4-(2-ethylsulfinylethylsulfamoyl)-2-methylbenzenecarbothioamide
CID 106920372
2-methyl-4-(3-methylsulfanylbutylsulfamoyl)benzenecarbothioamide
CID 106920370
2-fluoro-5-(heptan-2-ylsulfamoyl)benzenecarbothioamide
CID 63288607
2-methyl-4-(2-propan-2-yloxyethylsulfamoyl)benzenecarbothioamide
CID 106920339
3-cyano-4-fluoro-N-(4-methylsulfinylbutan-2-yl)benzenesulfonamide
CID 115669263
2-methyl-4-(3-methylpentan-3-ylsulfamoyl)benzenecarbothioamide
CID 106329096

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(4-methylsulfinylbutan-2-ylsulfamoyl)benzenecarbothioamide?
The IUPAC name of 2-methyl-4-(4-methylsulfinylbutan-2-ylsulfamoyl)benzenecarbothioamide (CID 106920369) is 2-methyl-4-(4-methylsulfinylbutan-2-ylsulfamoyl)benzenecarbothioamide.
What is the SMILES notation for 2-methyl-4-(4-methylsulfinylbutan-2-ylsulfamoyl)benzenecarbothioamide?
The canonical SMILES for 2-methyl-4-(4-methylsulfinylbutan-2-ylsulfamoyl)benzenecarbothioamide is Cc1cc(S(=O)(=O)NC(C)CCS(C)=O)ccc1C(N)=S.
What is the InChIKey of 2-methyl-4-(4-methylsulfinylbutan-2-ylsulfamoyl)benzenecarbothioamide?
The InChIKey is ARCIGJUJQDKAGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3S3/c1-9-8-11(4-5-12(9)13(14)19)21(17,18)15-10(2)6-7-20(3)16/h4-5,8,10,15H,6-7H2,1-3H3,(H2,14,19).
What are the key properties of 2-methyl-4-(4-methylsulfinylbutan-2-ylsulfamoyl)benzenecarbothioamide?
2-methyl-4-(4-methylsulfinylbutan-2-ylsulfamoyl)benzenecarbothioamide has a molecular weight of 348.52 g/mol, XLogP of 1.06, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(4-methylsulfinylbutan-2-ylsulfamoyl)benzenecarbothioamide is sourced from PubChem (CID 106920369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).