3-[(3-methylcyclobutyl)sulfamoyl]benzenecarbothioamide

C12H16N2O2S2 — CID 113467242

IUPAC3-[(3-methylcyclobutyl)sulfamoyl]benzenecarbothioamide
SMILESCC1CC(NS(=O)(=O)c2cccc(C(N)=S)c2)C1
InChIInChI=1S/C12H16N2O2S2/c1-8-5-10(6-8)14-18(15,16)11-4-2-3-9(7-11)12(13)17/h2-4,7-8,10,14H,5-6H2,1H3,(H2,13,17)
InChIKeyQJVGIOLFMTULGG-UHFFFAOYSA-N
MW284.41 g/mol
LogP1.40
Rot. Bonds4

About 3-[(3-methylcyclobutyl)sulfamoyl]benzenecarbothioamide

3-[(3-methylcyclobutyl)sulfamoyl]benzenecarbothioamide (PubChem CID 113467242) has the molecular formula C12H16N2O2S2 and a molecular weight of 284.41 g/mol. Its IUPAC name is 3-[(3-methylcyclobutyl)sulfamoyl]benzenecarbothioamide.

Molecular Properties

Compound Name3-[(3-methylcyclobutyl)sulfamoyl]benzenecarbothioamide
PubChem CID113467242
Molecular FormulaC12H16N2O2S2
Molecular Weight284.41 g/mol
Exact Mass284.07
IUPAC Name3-[(3-methylcyclobutyl)sulfamoyl]benzenecarbothioamide
SMILESCC1CC(NS(=O)(=O)c2cccc(C(N)=S)c2)C1
InChIInChI=1S/C12H16N2O2S2/c1-8-5-10(6-8)14-18(15,16)11-4-2-3-9(7-11)12(13)17/h2-4,7-8,10,14H,5-6H2,1H3,(H2,13,17)
InChIKeyQJVGIOLFMTULGG-UHFFFAOYSA-N
XLogP1.40
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.41
LogP ≤ 51.40
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-(cyclopentylsulfamoyl)benzenecarbothioamide
CID 24690582
3-(cycloheptylsulfamoyl)benzenecarbothioamide
CID 43346188
3-[(2-oxooxolan-3-yl)sulfamoyl]benzenecarbothioamide
CID 43822814
3-(3-methylbutan-2-ylsulfamoyl)benzenecarbothioamide
CID 43131461
3-(2-methylpropylsulfamoyl)benzenecarbothioamide
CID 24692710
3-[(1-methylcyclobutyl)sulfamoyl]benzenecarbothioamide
CID 113485525
3-(8-azabicyclo[3.2.1]octan-3-ylsulfamoyl)benzamide;hydrochloride
CID 119967652
3-(butan-2-ylsulfamoyl)benzenecarbothioamide
CID 24711607
2-chloro-4-[(3-methylcyclopentyl)sulfamoyl]benzenecarbothioamide
CID 114546629
3-acetyl-N-(3,4-dimethylcyclohexyl)benzenesulfonamide
CID 64741564
2-methyl-4-[(3-methylcyclohexyl)sulfamoyl]benzenecarbothioamide
CID 106920023
2-[(3-carbamothioylphenyl)sulfonylamino]-N-methylacetamide
CID 43310617

Frequently Asked Questions

What is the IUPAC name of 3-[(3-methylcyclobutyl)sulfamoyl]benzenecarbothioamide?
The IUPAC name of 3-[(3-methylcyclobutyl)sulfamoyl]benzenecarbothioamide (CID 113467242) is 3-[(3-methylcyclobutyl)sulfamoyl]benzenecarbothioamide.
What is the SMILES notation for 3-[(3-methylcyclobutyl)sulfamoyl]benzenecarbothioamide?
The canonical SMILES for 3-[(3-methylcyclobutyl)sulfamoyl]benzenecarbothioamide is CC1CC(NS(=O)(=O)c2cccc(C(N)=S)c2)C1.
What is the InChIKey of 3-[(3-methylcyclobutyl)sulfamoyl]benzenecarbothioamide?
The InChIKey is QJVGIOLFMTULGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2S2/c1-8-5-10(6-8)14-18(15,16)11-4-2-3-9(7-11)12(13)17/h2-4,7-8,10,14H,5-6H2,1H3,(H2,13,17).
What are the key properties of 3-[(3-methylcyclobutyl)sulfamoyl]benzenecarbothioamide?
3-[(3-methylcyclobutyl)sulfamoyl]benzenecarbothioamide has a molecular weight of 284.41 g/mol, XLogP of 1.40, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methylcyclobutyl)sulfamoyl]benzenecarbothioamide is sourced from PubChem (CID 113467242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).