2-methyl-4-(3-methylsulfonylpropylsulfamoyl)benzenecarbothioamide

C12H18N2O4S3 — CID 106920150

IUPAC2-methyl-4-(3-methylsulfonylpropylsulfamoyl)benzenecarbothioamide
SMILESCc1cc(S(=O)(=O)NCCCS(C)(=O)=O)ccc1C(N)=S
InChIInChI=1S/C12H18N2O4S3/c1-9-8-10(4-5-11(9)12(13)19)21(17,18)14-6-3-7-20(2,15)16/h4-5,8,14H,3,6-7H2,1-2H3,(H2,13,19)
InChIKeySBTVKHOFDTUCIJ-UHFFFAOYSA-N
MW350.49 g/mol
LogP0.34
Rot. Bonds7

About 2-methyl-4-(3-methylsulfonylpropylsulfamoyl)benzenecarbothioamide

2-methyl-4-(3-methylsulfonylpropylsulfamoyl)benzenecarbothioamide (PubChem CID 106920150) has the molecular formula C12H18N2O4S3 and a molecular weight of 350.49 g/mol. Its IUPAC name is 2-methyl-4-(3-methylsulfonylpropylsulfamoyl)benzenecarbothioamide.

Molecular Properties

Compound Name2-methyl-4-(3-methylsulfonylpropylsulfamoyl)benzenecarbothioamide
PubChem CID106920150
Molecular FormulaC12H18N2O4S3
Molecular Weight350.49 g/mol
Exact Mass350.04
IUPAC Name2-methyl-4-(3-methylsulfonylpropylsulfamoyl)benzenecarbothioamide
SMILESCc1cc(S(=O)(=O)NCCCS(C)(=O)=O)ccc1C(N)=S
InChIInChI=1S/C12H18N2O4S3/c1-9-8-10(4-5-11(9)12(13)19)21(17,18)14-6-3-7-20(2,15)16/h4-5,8,14H,3,6-7H2,1-2H3,(H2,13,19)
InChIKeySBTVKHOFDTUCIJ-UHFFFAOYSA-N
XLogP0.34
TPSA106.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.49
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-4-(3-methylsulfanylbutylsulfamoyl)benzenecarbothioamide
CID 106920370
2-methyl-5-(3-methylsulfonylpropylsulfamoyl)benzoic acid
CID 61019508
4-(2-ethylsulfinylethylsulfamoyl)-2-methylbenzenecarbothioamide
CID 106920372
2-methyl-4-(2-propan-2-yloxyethylsulfamoyl)benzenecarbothioamide
CID 106920339
2-methyl-4-[(3-methylthiophen-2-yl)methylsulfamoyl]benzenecarbothioamide
CID 106920293
2-methyl-4-(1-methylsulfonylpropan-2-ylsulfamoyl)benzenecarbothioamide
CID 106920261
4-(cyclohexylmethylsulfamoyl)-2-methylbenzenecarbothioamide
CID 106920025
3-amino-4-fluoro-N-(3-methylsulfonylpropyl)benzenesulfonamide
CID 61126580
2-methyl-4-(3-methylpentan-3-ylsulfamoyl)benzenecarbothioamide
CID 106329096
2-hydroxy-5-(3-methylsulfonylpropylsulfamoyl)benzoic acid
CID 61019383
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 2-methyl-4-(3-methylsulfonylpropylsulfamoyl)benzenecarbothioamide?
The IUPAC name of 2-methyl-4-(3-methylsulfonylpropylsulfamoyl)benzenecarbothioamide (CID 106920150) is 2-methyl-4-(3-methylsulfonylpropylsulfamoyl)benzenecarbothioamide.
What is the SMILES notation for 2-methyl-4-(3-methylsulfonylpropylsulfamoyl)benzenecarbothioamide?
The canonical SMILES for 2-methyl-4-(3-methylsulfonylpropylsulfamoyl)benzenecarbothioamide is Cc1cc(S(=O)(=O)NCCCS(C)(=O)=O)ccc1C(N)=S.
What is the InChIKey of 2-methyl-4-(3-methylsulfonylpropylsulfamoyl)benzenecarbothioamide?
The InChIKey is SBTVKHOFDTUCIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4S3/c1-9-8-10(4-5-11(9)12(13)19)21(17,18)14-6-3-7-20(2,15)16/h4-5,8,14H,3,6-7H2,1-2H3,(H2,13,19).
What are the key properties of 2-methyl-4-(3-methylsulfonylpropylsulfamoyl)benzenecarbothioamide?
2-methyl-4-(3-methylsulfonylpropylsulfamoyl)benzenecarbothioamide has a molecular weight of 350.49 g/mol, XLogP of 0.34, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(3-methylsulfonylpropylsulfamoyl)benzenecarbothioamide is sourced from PubChem (CID 106920150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).