2-(3-methylpentan-3-ylsulfamoyl)benzenecarbothioamide

C13H20N2O2S2 — CID 106329106

IUPAC2-(3-methylpentan-3-ylsulfamoyl)benzenecarbothioamide
SMILESCCC(C)(CC)NS(=O)(=O)c1ccccc1C(N)=S
InChIInChI=1S/C13H20N2O2S2/c1-4-13(3,5-2)15-19(16,17)11-9-7-6-8-10(11)12(14)18/h6-9,15H,4-5H2,1-3H3,(H2,14,18)
InChIKeyPRVSBBVVKORADJ-UHFFFAOYSA-N
MW300.45 g/mol
LogP2.18
Rot. Bonds6

About 2-(3-methylpentan-3-ylsulfamoyl)benzenecarbothioamide

2-(3-methylpentan-3-ylsulfamoyl)benzenecarbothioamide (PubChem CID 106329106) has the molecular formula C13H20N2O2S2 and a molecular weight of 300.45 g/mol. Its IUPAC name is 2-(3-methylpentan-3-ylsulfamoyl)benzenecarbothioamide.

Molecular Properties

Compound Name2-(3-methylpentan-3-ylsulfamoyl)benzenecarbothioamide
PubChem CID106329106
Molecular FormulaC13H20N2O2S2
Molecular Weight300.45 g/mol
Exact Mass300.10
IUPAC Name2-(3-methylpentan-3-ylsulfamoyl)benzenecarbothioamide
SMILESCCC(C)(CC)NS(=O)(=O)c1ccccc1C(N)=S
InChIInChI=1S/C13H20N2O2S2/c1-4-13(3,5-2)15-19(16,17)11-9-7-6-8-10(11)12(14)18/h6-9,15H,4-5H2,1-3H3,(H2,14,18)
InChIKeyPRVSBBVVKORADJ-UHFFFAOYSA-N
XLogP2.18
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 ≤ 52.18
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-methyl-4-(3-methylpentan-3-ylsulfamoyl)benzenecarbothioamide
CID 106329096
2-[[tert-butyl(dimethyl)silyl]sulfamoyl]benzenecarbothioamide
CID 88700183
3-chloro-4-(3-methylpentan-3-ylsulfamoyl)benzenecarbothioamide
CID 106329117
N-(3-methylpentan-3-yl)naphthalene-1-sulfonamide
CID 103740938
2-(3-methylbutylsulfamoyl)benzenecarbothioamide
CID 24709997
2-[(4-ethylcyclohexyl)sulfamoyl]benzenecarbothioamide
CID 61470175
2-[3-(diethylamino)propylsulfamoyl]benzenecarbothioamide
CID 29269755
2-ethyl-2-[(2-fluorophenyl)sulfonylamino]butanethioamide
CID 61123886
N-(3-methylpentan-3-yl)-2-nitrobenzenesulfonamide
CID 56805607
2-[(2-chlorophenyl)sulfonylamino]-2-methylbutanethioamide
CID 61123488
2-(pyridin-4-ylsulfamoyl)benzenecarbothioamide
CID 24710907
2-[(6-methyl-2-pyridinyl)sulfamoyl]benzenecarbothioamide
CID 29050217

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylpentan-3-ylsulfamoyl)benzenecarbothioamide?
The IUPAC name of 2-(3-methylpentan-3-ylsulfamoyl)benzenecarbothioamide (CID 106329106) is 2-(3-methylpentan-3-ylsulfamoyl)benzenecarbothioamide.
What is the SMILES notation for 2-(3-methylpentan-3-ylsulfamoyl)benzenecarbothioamide?
The canonical SMILES for 2-(3-methylpentan-3-ylsulfamoyl)benzenecarbothioamide is CCC(C)(CC)NS(=O)(=O)c1ccccc1C(N)=S.
What is the InChIKey of 2-(3-methylpentan-3-ylsulfamoyl)benzenecarbothioamide?
The InChIKey is PRVSBBVVKORADJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S2/c1-4-13(3,5-2)15-19(16,17)11-9-7-6-8-10(11)12(14)18/h6-9,15H,4-5H2,1-3H3,(H2,14,18).
What are the key properties of 2-(3-methylpentan-3-ylsulfamoyl)benzenecarbothioamide?
2-(3-methylpentan-3-ylsulfamoyl)benzenecarbothioamide has a molecular weight of 300.45 g/mol, XLogP of 2.18, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylpentan-3-ylsulfamoyl)benzenecarbothioamide is sourced from PubChem (CID 106329106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).