3-(3-methylbutan-2-ylsulfamoyl)benzenecarbothioamide

C12H18N2O2S2 — CID 43131461

IUPAC3-(3-methylbutan-2-ylsulfamoyl)benzenecarbothioamide
SMILESCC(C)C(C)NS(=O)(=O)c1cccc(C(N)=S)c1
InChIInChI=1S/C12H18N2O2S2/c1-8(2)9(3)14-18(15,16)11-6-4-5-10(7-11)12(13)17/h4-9,14H,1-3H3,(H2,13,17)
InChIKeyFOZBOKMXWKDYOY-UHFFFAOYSA-N
MW286.42 g/mol
LogP1.64
Rot. Bonds5

About 3-(3-methylbutan-2-ylsulfamoyl)benzenecarbothioamide

3-(3-methylbutan-2-ylsulfamoyl)benzenecarbothioamide (PubChem CID 43131461) has the molecular formula C12H18N2O2S2 and a molecular weight of 286.42 g/mol. Its IUPAC name is 3-(3-methylbutan-2-ylsulfamoyl)benzenecarbothioamide.

Molecular Properties

Compound Name3-(3-methylbutan-2-ylsulfamoyl)benzenecarbothioamide
PubChem CID43131461
Molecular FormulaC12H18N2O2S2
Molecular Weight286.42 g/mol
Exact Mass286.08
IUPAC Name3-(3-methylbutan-2-ylsulfamoyl)benzenecarbothioamide
SMILESCC(C)C(C)NS(=O)(=O)c1cccc(C(N)=S)c1
InChIInChI=1S/C12H18N2O2S2/c1-8(2)9(3)14-18(15,16)11-6-4-5-10(7-11)12(13)17/h4-9,14H,1-3H3,(H2,13,17)
InChIKeyFOZBOKMXWKDYOY-UHFFFAOYSA-N
XLogP1.64
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 51.64
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

3-(butan-2-ylsulfamoyl)benzenecarbothioamide
CID 24711607
3-(2-methylpentan-3-ylsulfamoyl)benzenecarbothioamide
CID 61470485
3-acetyl-N-(3-methylbutan-2-yl)benzenesulfonamide
CID 17435348
3-(2-methylpropylsulfamoyl)benzenecarbothioamide
CID 24692710
2-[(3-carbamothioylphenyl)sulfonylamino]-N-ethyl-N-methylpropanamide
CID 103110430
3-(1-pyridin-3-ylethylsulfamoyl)benzenecarbothioamide
CID 43523805
3-[(1-methylcyclobutyl)sulfamoyl]benzenecarbothioamide
CID 113485525
3-[(3-methylcyclobutyl)sulfamoyl]benzenecarbothioamide
CID 113467242
2-[(3-carbamothioylphenyl)sulfonylamino]-N-methylacetamide
CID 43310617
3-[(2-bromo-4-methylphenyl)sulfamoyl]benzenecarbothioamide
CID 29287537
3-(1-hydroxypropan-2-ylsulfamoyl)benzamide
CID 174892675
3-(cyclopentylsulfamoyl)benzenecarbothioamide
CID 24690582

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylbutan-2-ylsulfamoyl)benzenecarbothioamide?
The IUPAC name of 3-(3-methylbutan-2-ylsulfamoyl)benzenecarbothioamide (CID 43131461) is 3-(3-methylbutan-2-ylsulfamoyl)benzenecarbothioamide.
What is the SMILES notation for 3-(3-methylbutan-2-ylsulfamoyl)benzenecarbothioamide?
The canonical SMILES for 3-(3-methylbutan-2-ylsulfamoyl)benzenecarbothioamide is CC(C)C(C)NS(=O)(=O)c1cccc(C(N)=S)c1.
What is the InChIKey of 3-(3-methylbutan-2-ylsulfamoyl)benzenecarbothioamide?
The InChIKey is FOZBOKMXWKDYOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2S2/c1-8(2)9(3)14-18(15,16)11-6-4-5-10(7-11)12(13)17/h4-9,14H,1-3H3,(H2,13,17).
What are the key properties of 3-(3-methylbutan-2-ylsulfamoyl)benzenecarbothioamide?
3-(3-methylbutan-2-ylsulfamoyl)benzenecarbothioamide has a molecular weight of 286.42 g/mol, XLogP of 1.64, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylbutan-2-ylsulfamoyl)benzenecarbothioamide is sourced from PubChem (CID 43131461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).