4-(2-methylbutan-2-ylsulfamoylmethyl)benzenecarbothioamide

C13H20N2O2S2 — CID 28524624

IUPAC4-(2-methylbutan-2-ylsulfamoylmethyl)benzenecarbothioamide
SMILESCCC(C)(C)NS(=O)(=O)Cc1ccc(C(N)=S)cc1
InChIInChI=1S/C13H20N2O2S2/c1-4-13(2,3)15-19(16,17)9-10-5-7-11(8-6-10)12(14)18/h5-8,15H,4,9H2,1-3H3,(H2,14,18)
InChIKeyYELCHFBXTPGJKU-UHFFFAOYSA-N
MW300.45 g/mol
LogP1.93
Rot. Bonds6

About 4-(2-methylbutan-2-ylsulfamoylmethyl)benzenecarbothioamide

4-(2-methylbutan-2-ylsulfamoylmethyl)benzenecarbothioamide (PubChem CID 28524624) has the molecular formula C13H20N2O2S2 and a molecular weight of 300.45 g/mol. Its IUPAC name is 4-(2-methylbutan-2-ylsulfamoylmethyl)benzenecarbothioamide.

Molecular Properties

Compound Name4-(2-methylbutan-2-ylsulfamoylmethyl)benzenecarbothioamide
PubChem CID28524624
Molecular FormulaC13H20N2O2S2
Molecular Weight300.45 g/mol
Exact Mass300.10
IUPAC Name4-(2-methylbutan-2-ylsulfamoylmethyl)benzenecarbothioamide
SMILESCCC(C)(C)NS(=O)(=O)Cc1ccc(C(N)=S)cc1
InChIInChI=1S/C13H20N2O2S2/c1-4-13(2,3)15-19(16,17)9-10-5-7-11(8-6-10)12(14)18/h5-8,15H,4,9H2,1-3H3,(H2,14,18)
InChIKeyYELCHFBXTPGJKU-UHFFFAOYSA-N
XLogP1.93
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.45
LogP ≤ 51.93
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

4-(3-methylpentan-3-ylsulfamoylmethyl)benzenecarbothioamide
CID 106329112
1-(4-aminophenyl)-N-(2-methylbutan-2-yl)methanesulfonamide
CID 29032685
4-(2,3,3-trimethylbutylsulfamoylmethyl)benzenecarbothioamide
CID 83141703
3-(3-methylpentan-3-ylsulfamoylmethyl)benzenecarbothioamide
CID 106329101
4-(2-methylsulfonylethylsulfamoylmethyl)benzenecarbothioamide
CID 60926699
2-[(4-carbamothioylphenyl)methylsulfonyl]-2-methylpropanoic acid
CID 82178684
N-(2-methylbutan-2-yl)-1-[4-(propylaminomethyl)phenyl]methanesulfonamide
CID 106031496
4-(4-methylpentylsulfamoylmethyl)benzenecarbothioamide
CID 63004382
4-[(1-hydroxy-2-methylbutan-2-yl)sulfamoylmethyl]benzoic acid
CID 64549094
4-(2-thiophen-3-ylethylsulfamoylmethyl)benzenecarbothioamide
CID 61477660
4-(ethylsulfonylamino)benzenecarbothioamide
CID 24696000
4-[(1-hydroxy-3-methylpentan-3-yl)sulfamoylmethyl]benzoic acid
CID 106168479

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylbutan-2-ylsulfamoylmethyl)benzenecarbothioamide?
The IUPAC name of 4-(2-methylbutan-2-ylsulfamoylmethyl)benzenecarbothioamide (CID 28524624) is 4-(2-methylbutan-2-ylsulfamoylmethyl)benzenecarbothioamide.
What is the SMILES notation for 4-(2-methylbutan-2-ylsulfamoylmethyl)benzenecarbothioamide?
The canonical SMILES for 4-(2-methylbutan-2-ylsulfamoylmethyl)benzenecarbothioamide is CCC(C)(C)NS(=O)(=O)Cc1ccc(C(N)=S)cc1.
What is the InChIKey of 4-(2-methylbutan-2-ylsulfamoylmethyl)benzenecarbothioamide?
The InChIKey is YELCHFBXTPGJKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S2/c1-4-13(2,3)15-19(16,17)9-10-5-7-11(8-6-10)12(14)18/h5-8,15H,4,9H2,1-3H3,(H2,14,18).
What are the key properties of 4-(2-methylbutan-2-ylsulfamoylmethyl)benzenecarbothioamide?
4-(2-methylbutan-2-ylsulfamoylmethyl)benzenecarbothioamide has a molecular weight of 300.45 g/mol, XLogP of 1.93, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylbutan-2-ylsulfamoylmethyl)benzenecarbothioamide is sourced from PubChem (CID 28524624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).