3-(2-methylpropylsulfamoyl)benzenecarbothioamide

C11H16N2O2S2 — CID 24692710

IUPAC3-(2-methylpropylsulfamoyl)benzenecarbothioamide
SMILESCC(C)CNS(=O)(=O)c1cccc(C(N)=S)c1
InChIInChI=1S/C11H16N2O2S2/c1-8(2)7-13-17(14,15)10-5-3-4-9(6-10)11(12)16/h3-6,8,13H,7H2,1-2H3,(H2,12,16)
InChIKeyXPVYEKPVGRQWQO-UHFFFAOYSA-N
MW272.40 g/mol
LogP1.26
Rot. Bonds5

About 3-(2-methylpropylsulfamoyl)benzenecarbothioamide

3-(2-methylpropylsulfamoyl)benzenecarbothioamide (PubChem CID 24692710) has the molecular formula C11H16N2O2S2 and a molecular weight of 272.40 g/mol. Its IUPAC name is 3-(2-methylpropylsulfamoyl)benzenecarbothioamide.

Molecular Properties

Compound Name3-(2-methylpropylsulfamoyl)benzenecarbothioamide
PubChem CID24692710
Molecular FormulaC11H16N2O2S2
Molecular Weight272.40 g/mol
Exact Mass272.07
IUPAC Name3-(2-methylpropylsulfamoyl)benzenecarbothioamide
SMILESCC(C)CNS(=O)(=O)c1cccc(C(N)=S)c1
InChIInChI=1S/C11H16N2O2S2/c1-8(2)7-13-17(14,15)10-5-3-4-9(6-10)11(12)16/h3-6,8,13H,7H2,1-2H3,(H2,12,16)
InChIKeyXPVYEKPVGRQWQO-UHFFFAOYSA-N
XLogP1.26
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 ≤ 51.26
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-(3-methylbutan-2-ylsulfamoyl)benzenecarbothioamide
CID 43131461
2-[(3-carbamothioylphenyl)sulfonylamino]-N-methylacetamide
CID 43310617
3-(2-sulfamoylethylsulfamoyl)benzenecarbothioamide
CID 43552526
3-(2-methylpentan-3-ylsulfamoyl)benzenecarbothioamide
CID 61470485
2-[(3-carbamothioylphenyl)sulfonylamino]-N-ethylacetamide
CID 43567096
N-(2-methylpropyl)-3-methylsulfonylbenzenesulfonamide
CID 47154529
3-[2-(4-methyl-1,3-thiazol-2-yl)ethylsulfamoyl]benzenecarbothioamide
CID 63239809
2-[2-[(3-carbamothioylphenyl)sulfonylamino]ethoxy]acetamide
CID 106237183
N-(4-methylphenyl)-3-(2-methylpropylsulfamoyl)benzamide
CID 109062704
3-[(1-methylpyrazol-3-yl)methylsulfamoyl]benzenecarbothioamide
CID 82872977
2-[(3-carbamothioylphenyl)sulfonylamino]-N-ethyl-N-methylpropanamide
CID 103110430

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpropylsulfamoyl)benzenecarbothioamide?
The IUPAC name of 3-(2-methylpropylsulfamoyl)benzenecarbothioamide (CID 24692710) is 3-(2-methylpropylsulfamoyl)benzenecarbothioamide.
What is the SMILES notation for 3-(2-methylpropylsulfamoyl)benzenecarbothioamide?
The canonical SMILES for 3-(2-methylpropylsulfamoyl)benzenecarbothioamide is CC(C)CNS(=O)(=O)c1cccc(C(N)=S)c1.
What is the InChIKey of 3-(2-methylpropylsulfamoyl)benzenecarbothioamide?
The InChIKey is XPVYEKPVGRQWQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O2S2/c1-8(2)7-13-17(14,15)10-5-3-4-9(6-10)11(12)16/h3-6,8,13H,7H2,1-2H3,(H2,12,16).
What are the key properties of 3-(2-methylpropylsulfamoyl)benzenecarbothioamide?
3-(2-methylpropylsulfamoyl)benzenecarbothioamide has a molecular weight of 272.40 g/mol, XLogP of 1.26, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpropylsulfamoyl)benzenecarbothioamide is sourced from PubChem (CID 24692710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).