3-(butan-2-ylsulfamoyl)benzenecarbothioamide

C11H16N2O2S2 — CID 24711607

IUPAC3-(butan-2-ylsulfamoyl)benzenecarbothioamide
SMILESCCC(C)NS(=O)(=O)c1cccc(C(N)=S)c1
InChIInChI=1S/C11H16N2O2S2/c1-3-8(2)13-17(14,15)10-6-4-5-9(7-10)11(12)16/h4-8,13H,3H2,1-2H3,(H2,12,16)
InChIKeyIUIQUNXIQDDRQZ-UHFFFAOYSA-N
MW272.40 g/mol
LogP1.40
Rot. Bonds5

About 3-(butan-2-ylsulfamoyl)benzenecarbothioamide

3-(butan-2-ylsulfamoyl)benzenecarbothioamide (PubChem CID 24711607) has the molecular formula C11H16N2O2S2 and a molecular weight of 272.40 g/mol. Its IUPAC name is 3-(butan-2-ylsulfamoyl)benzenecarbothioamide.

Molecular Properties

Compound Name3-(butan-2-ylsulfamoyl)benzenecarbothioamide
PubChem CID24711607
Molecular FormulaC11H16N2O2S2
Molecular Weight272.40 g/mol
Exact Mass272.07
IUPAC Name3-(butan-2-ylsulfamoyl)benzenecarbothioamide
SMILESCCC(C)NS(=O)(=O)c1cccc(C(N)=S)c1
InChIInChI=1S/C11H16N2O2S2/c1-3-8(2)13-17(14,15)10-6-4-5-9(7-10)11(12)16/h4-8,13H,3H2,1-2H3,(H2,12,16)
InChIKeyIUIQUNXIQDDRQZ-UHFFFAOYSA-N
XLogP1.40
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.40
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-(2-methylpentan-3-ylsulfamoyl)benzenecarbothioamide
CID 61470485
3-(3-methylbutan-2-ylsulfamoyl)benzenecarbothioamide
CID 43131461
3-(2-methylpropylsulfamoyl)benzenecarbothioamide
CID 24692710
2-[(3-carbamothioylphenyl)sulfonylamino]-N-ethyl-N-methylpropanamide
CID 103110430
3-(1-hydroxypropan-2-ylsulfamoyl)benzamide
CID 174892675
3-(butan-2-ylsulfamoyl)-N-tert-butylbenzamide
CID 109062923
3-[butan-2-yl(ethyl)sulfamoyl]benzenecarbothioamide
CID 43274740
3-(butan-2-ylsulfamoyl)-N-butylbenzamide
CID 109062541
3-(1-pyridin-3-ylethylsulfamoyl)benzenecarbothioamide
CID 43523805
3-(4-methylpentan-2-ylsulfamoyl)benzoic acid
CID 43372085
3-bromo-N-[(2S)-butan-2-yl]benzenesulfonamide
CID 7510199
3-[methyl(pentan-3-yl)sulfamoyl]benzenecarbothioamide
CID 43571371

Frequently Asked Questions

What is the IUPAC name of 3-(butan-2-ylsulfamoyl)benzenecarbothioamide?
The IUPAC name of 3-(butan-2-ylsulfamoyl)benzenecarbothioamide (CID 24711607) is 3-(butan-2-ylsulfamoyl)benzenecarbothioamide.
What is the SMILES notation for 3-(butan-2-ylsulfamoyl)benzenecarbothioamide?
The canonical SMILES for 3-(butan-2-ylsulfamoyl)benzenecarbothioamide is CCC(C)NS(=O)(=O)c1cccc(C(N)=S)c1.
What is the InChIKey of 3-(butan-2-ylsulfamoyl)benzenecarbothioamide?
The InChIKey is IUIQUNXIQDDRQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O2S2/c1-3-8(2)13-17(14,15)10-6-4-5-9(7-10)11(12)16/h4-8,13H,3H2,1-2H3,(H2,12,16).
What are the key properties of 3-(butan-2-ylsulfamoyl)benzenecarbothioamide?
3-(butan-2-ylsulfamoyl)benzenecarbothioamide has a molecular weight of 272.40 g/mol, XLogP of 1.40, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(butan-2-ylsulfamoyl)benzenecarbothioamide is sourced from PubChem (CID 24711607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).