2-(3-methylbutylsulfamoyl)benzenecarbothioamide

C12H18N2O2S2 — CID 24709997

IUPAC2-(3-methylbutylsulfamoyl)benzenecarbothioamide
SMILESCC(C)CCNS(=O)(=O)c1ccccc1C(N)=S
InChIInChI=1S/C12H18N2O2S2/c1-9(2)7-8-14-18(15,16)11-6-4-3-5-10(11)12(13)17/h3-6,9,14H,7-8H2,1-2H3,(H2,13,17)
InChIKeyJIEQDCJTMAOHCV-UHFFFAOYSA-N
MW286.42 g/mol
LogP1.65
Rot. Bonds6

About 2-(3-methylbutylsulfamoyl)benzenecarbothioamide

2-(3-methylbutylsulfamoyl)benzenecarbothioamide (PubChem CID 24709997) has the molecular formula C12H18N2O2S2 and a molecular weight of 286.42 g/mol. Its IUPAC name is 2-(3-methylbutylsulfamoyl)benzenecarbothioamide.

Molecular Properties

Compound Name2-(3-methylbutylsulfamoyl)benzenecarbothioamide
PubChem CID24709997
Molecular FormulaC12H18N2O2S2
Molecular Weight286.42 g/mol
Exact Mass286.08
IUPAC Name2-(3-methylbutylsulfamoyl)benzenecarbothioamide
SMILESCC(C)CCNS(=O)(=O)c1ccccc1C(N)=S
InChIInChI=1S/C12H18N2O2S2/c1-9(2)7-8-14-18(15,16)11-6-4-3-5-10(11)12(13)17/h3-6,9,14H,7-8H2,1-2H3,(H2,13,17)
InChIKeyJIEQDCJTMAOHCV-UHFFFAOYSA-N
XLogP1.65
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 51.65
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-[3-(diethylamino)propylsulfamoyl]benzenecarbothioamide
CID 29269755
2-(hydroxymethyl)-N-(3-methylbutyl)benzenesulfonamide
CID 114132450
N-(3-methylbutyl)naphthalene-1-sulfonamide
CID 115684014
2-(3-methylpentan-3-ylsulfamoyl)benzenecarbothioamide
CID 106329106
2-amino-N-(3-hydroxybutyl)benzenesulfonamide
CID 64929991
2-[(2-carbamothioylphenyl)sulfonylamino]-N,N-dimethylpropanamide
CID 61467920
2-(4-methylpentylamino)benzenecarbothioamide
CID 63004209
2-(thiophen-3-ylmethylsulfamoyl)benzenecarbothioamide
CID 55174670
3-methyl-2-(3-methylbutylamino)benzenecarbothioamide
CID 107107719
2-[[tert-butyl(dimethyl)silyl]sulfamoyl]benzenecarbothioamide
CID 88700183
2-hydroxy-N-(3-methylsulfanylbutyl)benzenesulfonamide
CID 113494155
N-(3-methylbutyl)-2-sulfamoylbenzamide
CID 43164717

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbutylsulfamoyl)benzenecarbothioamide?
The IUPAC name of 2-(3-methylbutylsulfamoyl)benzenecarbothioamide (CID 24709997) is 2-(3-methylbutylsulfamoyl)benzenecarbothioamide.
What is the SMILES notation for 2-(3-methylbutylsulfamoyl)benzenecarbothioamide?
The canonical SMILES for 2-(3-methylbutylsulfamoyl)benzenecarbothioamide is CC(C)CCNS(=O)(=O)c1ccccc1C(N)=S.
What is the InChIKey of 2-(3-methylbutylsulfamoyl)benzenecarbothioamide?
The InChIKey is JIEQDCJTMAOHCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2S2/c1-9(2)7-8-14-18(15,16)11-6-4-3-5-10(11)12(13)17/h3-6,9,14H,7-8H2,1-2H3,(H2,13,17).
What are the key properties of 2-(3-methylbutylsulfamoyl)benzenecarbothioamide?
2-(3-methylbutylsulfamoyl)benzenecarbothioamide has a molecular weight of 286.42 g/mol, XLogP of 1.65, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbutylsulfamoyl)benzenecarbothioamide is sourced from PubChem (CID 24709997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).