4-(2,3-dimethylbutylsulfamoyl)benzenecarbothioamide

C13H20N2O2S2 — CID 64597912

IUPAC4-(2,3-dimethylbutylsulfamoyl)benzenecarbothioamide
SMILESCC(C)C(C)CNS(=O)(=O)c1ccc(C(N)=S)cc1
InChIInChI=1S/C13H20N2O2S2/c1-9(2)10(3)8-15-19(16,17)12-6-4-11(5-7-12)13(14)18/h4-7,9-10,15H,8H2,1-3H3,(H2,14,18)
InChIKeyCEWMTDAIDJVBDV-UHFFFAOYSA-N
MW300.45 g/mol
LogP1.89
Rot. Bonds6

About 4-(2,3-dimethylbutylsulfamoyl)benzenecarbothioamide

4-(2,3-dimethylbutylsulfamoyl)benzenecarbothioamide (PubChem CID 64597912) has the molecular formula C13H20N2O2S2 and a molecular weight of 300.45 g/mol. Its IUPAC name is 4-(2,3-dimethylbutylsulfamoyl)benzenecarbothioamide.

Molecular Properties

Compound Name4-(2,3-dimethylbutylsulfamoyl)benzenecarbothioamide
PubChem CID64597912
Molecular FormulaC13H20N2O2S2
Molecular Weight300.45 g/mol
Exact Mass300.10
IUPAC Name4-(2,3-dimethylbutylsulfamoyl)benzenecarbothioamide
SMILESCC(C)C(C)CNS(=O)(=O)c1ccc(C(N)=S)cc1
InChIInChI=1S/C13H20N2O2S2/c1-9(2)10(3)8-15-19(16,17)12-6-4-11(5-7-12)13(14)18/h4-7,9-10,15H,8H2,1-3H3,(H2,14,18)
InChIKeyCEWMTDAIDJVBDV-UHFFFAOYSA-N
XLogP1.89
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.45
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(2,3-dimethylbutylsulfamoyl)phenyl]acetic acid
CID 64568245
3-(2-methylpropylsulfamoyl)benzenecarbothioamide
CID 24692710
3-amino-N-(2,3-dimethylbutyl)-4-hydroxybenzenesulfonamide
CID 64568806
4-[2-(methylamino)propylsulfamoyl]benzamide
CID 120824934
4-(benzylsulfamoyl)benzenecarbothioamide
CID 3643967
3-[(4-bromophenyl)sulfonylamino]-2-methylpropanethioamide
CID 62667476
5-[(4-carbamothioylphenyl)sulfonylamino]pentanamide
CID 106237168
4-(cyanomethyl)-N-(2,3-dimethylbutyl)benzenesulfonamide
CID 79195635
4-(1-cyclopropylethylsulfamoyl)benzenecarbothioamide
CID 43533575
4-[[(4-chlorophenyl)sulfonylamino]methyl]benzenecarbothioamide
CID 62312387
4-(2-methylpropylsulfamoyl)benzoic acid
CID 611819
4-[(2-hydroxy-4-methylpentyl)sulfamoyl]benzamide
CID 103834407

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dimethylbutylsulfamoyl)benzenecarbothioamide?
The IUPAC name of 4-(2,3-dimethylbutylsulfamoyl)benzenecarbothioamide (CID 64597912) is 4-(2,3-dimethylbutylsulfamoyl)benzenecarbothioamide.
What is the SMILES notation for 4-(2,3-dimethylbutylsulfamoyl)benzenecarbothioamide?
The canonical SMILES for 4-(2,3-dimethylbutylsulfamoyl)benzenecarbothioamide is CC(C)C(C)CNS(=O)(=O)c1ccc(C(N)=S)cc1.
What is the InChIKey of 4-(2,3-dimethylbutylsulfamoyl)benzenecarbothioamide?
The InChIKey is CEWMTDAIDJVBDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S2/c1-9(2)10(3)8-15-19(16,17)12-6-4-11(5-7-12)13(14)18/h4-7,9-10,15H,8H2,1-3H3,(H2,14,18).
What are the key properties of 4-(2,3-dimethylbutylsulfamoyl)benzenecarbothioamide?
4-(2,3-dimethylbutylsulfamoyl)benzenecarbothioamide has a molecular weight of 300.45 g/mol, XLogP of 1.89, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dimethylbutylsulfamoyl)benzenecarbothioamide is sourced from PubChem (CID 64597912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).