4-(4,4-dimethylpiperidin-1-yl)sulfonyl-3-methylbenzenecarbothioamide

C15H22N2O2S2 — CID 106998142

IUPAC4-(4,4-dimethylpiperidin-1-yl)sulfonyl-3-methylbenzenecarbothioamide
SMILESCc1cc(C(N)=S)ccc1S(=O)(=O)N1CCC(C)(C)CC1
InChIInChI=1S/C15H22N2O2S2/c1-11-10-12(14(16)20)4-5-13(11)21(18,19)17-8-6-15(2,3)7-9-17/h4-5,10H,6-9H2,1-3H3,(H2,16,20)
InChIKeyPSCLNUHILCAAHP-UHFFFAOYSA-N
MW326.49 g/mol
LogP2.44
Rot. Bonds3

About 4-(4,4-dimethylpiperidin-1-yl)sulfonyl-3-methylbenzenecarbothioamide

4-(4,4-dimethylpiperidin-1-yl)sulfonyl-3-methylbenzenecarbothioamide (PubChem CID 106998142) has the molecular formula C15H22N2O2S2 and a molecular weight of 326.49 g/mol. Its IUPAC name is 4-(4,4-dimethylpiperidin-1-yl)sulfonyl-3-methylbenzenecarbothioamide.

Molecular Properties

Compound Name4-(4,4-dimethylpiperidin-1-yl)sulfonyl-3-methylbenzenecarbothioamide
PubChem CID106998142
Molecular FormulaC15H22N2O2S2
Molecular Weight326.49 g/mol
Exact Mass326.11
IUPAC Name4-(4,4-dimethylpiperidin-1-yl)sulfonyl-3-methylbenzenecarbothioamide
SMILESCc1cc(C(N)=S)ccc1S(=O)(=O)N1CCC(C)(C)CC1
InChIInChI=1S/C15H22N2O2S2/c1-11-10-12(14(16)20)4-5-13(11)21(18,19)17-8-6-15(2,3)7-9-17/h4-5,10H,6-9H2,1-3H3,(H2,16,20)
InChIKeyPSCLNUHILCAAHP-UHFFFAOYSA-N
XLogP2.44
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.49
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-methyl-4-morpholin-4-ylsulfonylbenzenecarbothioamide
CID 106997470
4-(2,2-dimethylthiomorpholin-4-yl)sulfonyl-3-methylbenzenecarbothioamide
CID 106998568
3-methyl-4-[(5-oxo-1,4-diazepan-1-yl)sulfonyl]benzenecarbothioamide
CID 106998164
1-(4-fluoro-2-methylphenyl)sulfonyl-4,4-dimethylpiperidine
CID 110738659
3-methyl-4-(4-methyl-3-oxopiperazin-1-yl)sulfonylbenzenecarbothioamide
CID 106998329
3-methyl-4-(3-propan-2-ylpyrrolidin-1-yl)sulfonylbenzenecarbothioamide
CID 106998508
3-methyl-4-(3-propylpyrrolidin-1-yl)sulfonylbenzenecarbothioamide
CID 106998511
4-(2,6-dimethylthiomorpholin-4-yl)sulfonyl-3-methylbenzenecarbothioamide
CID 106998276
4-(3,3-dimethylmorpholin-4-yl)sulfonyl-3-methylbenzenecarbothioamide
CID 106997855
4-(2-azabicyclo[2.2.1]heptan-2-ylsulfonyl)-3-methylbenzenecarbothioamide
CID 106997932
4-[(4,4-dimethylpiperidin-1-yl)methyl]-3-methylbenzenecarbothioamide
CID 114481917
3-methyl-4-[(1-methylcyclopentyl)methylsulfamoyl]benzenecarbothioamide
CID 106998240

Frequently Asked Questions

What is the IUPAC name of 4-(4,4-dimethylpiperidin-1-yl)sulfonyl-3-methylbenzenecarbothioamide?
The IUPAC name of 4-(4,4-dimethylpiperidin-1-yl)sulfonyl-3-methylbenzenecarbothioamide (CID 106998142) is 4-(4,4-dimethylpiperidin-1-yl)sulfonyl-3-methylbenzenecarbothioamide.
What is the SMILES notation for 4-(4,4-dimethylpiperidin-1-yl)sulfonyl-3-methylbenzenecarbothioamide?
The canonical SMILES for 4-(4,4-dimethylpiperidin-1-yl)sulfonyl-3-methylbenzenecarbothioamide is Cc1cc(C(N)=S)ccc1S(=O)(=O)N1CCC(C)(C)CC1.
What is the InChIKey of 4-(4,4-dimethylpiperidin-1-yl)sulfonyl-3-methylbenzenecarbothioamide?
The InChIKey is PSCLNUHILCAAHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2S2/c1-11-10-12(14(16)20)4-5-13(11)21(18,19)17-8-6-15(2,3)7-9-17/h4-5,10H,6-9H2,1-3H3,(H2,16,20).
What are the key properties of 4-(4,4-dimethylpiperidin-1-yl)sulfonyl-3-methylbenzenecarbothioamide?
4-(4,4-dimethylpiperidin-1-yl)sulfonyl-3-methylbenzenecarbothioamide has a molecular weight of 326.49 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,4-dimethylpiperidin-1-yl)sulfonyl-3-methylbenzenecarbothioamide is sourced from PubChem (CID 106998142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).