4-(2-ethylsulfinylethylsulfamoyl)-2-methylbenzenecarbothioamide

C12H18N2O3S3 — CID 106920372

IUPAC4-(2-ethylsulfinylethylsulfamoyl)-2-methylbenzenecarbothioamide
SMILESCCS(=O)CCNS(=O)(=O)c1ccc(C(N)=S)c(C)c1
InChIInChI=1S/C12H18N2O3S3/c1-3-19(15)7-6-14-20(16,17)10-4-5-11(12(13)18)9(2)8-10/h4-5,8,14H,3,6-7H2,1-2H3,(H2,13,18)
InChIKeySZLOKTXIDWALDW-UHFFFAOYSA-N
MW334.49 g/mol
LogP0.68
Rot. Bonds7

About 4-(2-ethylsulfinylethylsulfamoyl)-2-methylbenzenecarbothioamide

4-(2-ethylsulfinylethylsulfamoyl)-2-methylbenzenecarbothioamide (PubChem CID 106920372) has the molecular formula C12H18N2O3S3 and a molecular weight of 334.49 g/mol. Its IUPAC name is 4-(2-ethylsulfinylethylsulfamoyl)-2-methylbenzenecarbothioamide.

Molecular Properties

Compound Name4-(2-ethylsulfinylethylsulfamoyl)-2-methylbenzenecarbothioamide
PubChem CID106920372
Molecular FormulaC12H18N2O3S3
Molecular Weight334.49 g/mol
Exact Mass334.05
IUPAC Name4-(2-ethylsulfinylethylsulfamoyl)-2-methylbenzenecarbothioamide
SMILESCCS(=O)CCNS(=O)(=O)c1ccc(C(N)=S)c(C)c1
InChIInChI=1S/C12H18N2O3S3/c1-3-19(15)7-6-14-20(16,17)10-4-5-11(12(13)18)9(2)8-10/h4-5,8,14H,3,6-7H2,1-2H3,(H2,13,18)
InChIKeySZLOKTXIDWALDW-UHFFFAOYSA-N
XLogP0.68
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.49
LogP ≤ 50.68
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-(3-methylsulfonylpropylsulfamoyl)benzenecarbothioamide
CID 106920150
2-methyl-4-(2-propan-2-yloxyethylsulfamoyl)benzenecarbothioamide
CID 106920339
2-methyl-4-(3-methylsulfanylbutylsulfamoyl)benzenecarbothioamide
CID 106920370
2-chloro-4-(2-ethylsulfinylethylsulfamoyl)benzoic acid
CID 107090287
2-methyl-4-(3-methylpentan-3-ylsulfamoyl)benzenecarbothioamide
CID 106329096
2-methyl-4-(4-methylsulfinylbutan-2-ylsulfamoyl)benzenecarbothioamide
CID 106920369
2-methyl-4-[(3-methylthiophen-2-yl)methylsulfamoyl]benzenecarbothioamide
CID 106920293
2-methyl-4-(1-methylsulfinylpropan-2-ylsulfamoyl)benzenecarbothioamide
CID 106920361
4-(cyclohexylmethylsulfamoyl)-2-methylbenzenecarbothioamide
CID 106920025
4-(3-ethylpentan-2-ylsulfamoyl)-2-methylbenzenecarbothioamide
CID 106920226
2-methyl-4-(thian-4-ylmethylsulfamoyl)benzenecarbothioamide
CID 106920364
4-[(5-bromothiophen-2-yl)methylsulfamoyl]-2-methylbenzenecarbothioamide
CID 106920245

Frequently Asked Questions

What is the IUPAC name of 4-(2-ethylsulfinylethylsulfamoyl)-2-methylbenzenecarbothioamide?
The IUPAC name of 4-(2-ethylsulfinylethylsulfamoyl)-2-methylbenzenecarbothioamide (CID 106920372) is 4-(2-ethylsulfinylethylsulfamoyl)-2-methylbenzenecarbothioamide.
What is the SMILES notation for 4-(2-ethylsulfinylethylsulfamoyl)-2-methylbenzenecarbothioamide?
The canonical SMILES for 4-(2-ethylsulfinylethylsulfamoyl)-2-methylbenzenecarbothioamide is CCS(=O)CCNS(=O)(=O)c1ccc(C(N)=S)c(C)c1.
What is the InChIKey of 4-(2-ethylsulfinylethylsulfamoyl)-2-methylbenzenecarbothioamide?
The InChIKey is SZLOKTXIDWALDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3S3/c1-3-19(15)7-6-14-20(16,17)10-4-5-11(12(13)18)9(2)8-10/h4-5,8,14H,3,6-7H2,1-2H3,(H2,13,18).
What are the key properties of 4-(2-ethylsulfinylethylsulfamoyl)-2-methylbenzenecarbothioamide?
4-(2-ethylsulfinylethylsulfamoyl)-2-methylbenzenecarbothioamide has a molecular weight of 334.49 g/mol, XLogP of 0.68, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethylsulfinylethylsulfamoyl)-2-methylbenzenecarbothioamide is sourced from PubChem (CID 106920372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).