4-(2,3,5-trimethylpiperidin-1-yl)sulfonylbenzenecarbothioamide

C15H22N2O2S2 — CID 114593322

IUPAC4-(2,3,5-trimethylpiperidin-1-yl)sulfonylbenzenecarbothioamide
SMILESCC1CC(C)C(C)N(S(=O)(=O)c2ccc(C(N)=S)cc2)C1
InChIInChI=1S/C15H22N2O2S2/c1-10-8-11(2)12(3)17(9-10)21(18,19)14-6-4-13(5-7-14)15(16)20/h4-7,10-12H,8-9H2,1-3H3,(H2,16,20)
InChIKeyYNQWNMPCFDWTNT-UHFFFAOYSA-N
MW326.49 g/mol
LogP2.38
Rot. Bonds3

About 4-(2,3,5-trimethylpiperidin-1-yl)sulfonylbenzenecarbothioamide

4-(2,3,5-trimethylpiperidin-1-yl)sulfonylbenzenecarbothioamide (PubChem CID 114593322) has the molecular formula C15H22N2O2S2 and a molecular weight of 326.49 g/mol. Its IUPAC name is 4-(2,3,5-trimethylpiperidin-1-yl)sulfonylbenzenecarbothioamide.

Molecular Properties

Compound Name4-(2,3,5-trimethylpiperidin-1-yl)sulfonylbenzenecarbothioamide
PubChem CID114593322
Molecular FormulaC15H22N2O2S2
Molecular Weight326.49 g/mol
Exact Mass326.11
IUPAC Name4-(2,3,5-trimethylpiperidin-1-yl)sulfonylbenzenecarbothioamide
SMILESCC1CC(C)C(C)N(S(=O)(=O)c2ccc(C(N)=S)cc2)C1
InChIInChI=1S/C15H22N2O2S2/c1-10-8-11(2)12(3)17(9-10)21(18,19)14-6-4-13(5-7-14)15(16)20/h4-7,10-12H,8-9H2,1-3H3,(H2,16,20)
InChIKeyYNQWNMPCFDWTNT-UHFFFAOYSA-N
XLogP2.38
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 ≤ 52.38
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

5-(2,3,5-trimethylpiperidin-1-yl)sulfonylpyridine-2-carbothioamide
CID 114614762
1-[4-(2,3,5-trimethylpiperidin-1-yl)sulfonylphenyl]ethanol
CID 114594596
2-methyl-5-(2,3,5-trimethylpiperidin-1-yl)sulfonylaniline
CID 114591958
2-fluoro-5-(2,3,5-trimethylpiperidin-1-yl)sulfonylaniline
CID 114591895
4-(3-methylmorpholin-4-yl)sulfonylbenzenecarbothioamide
CID 43542367
1-(4-bromo-3-methylphenyl)sulfonyl-2,3,5-trimethylpiperidine
CID 114594701
4-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]benzenecarbothioamide
CID 102883472
[2-methyl-5-(2,3,5-trimethylpiperidin-1-yl)sulfonylphenyl]methanol
CID 114597642
1-(4-bromo-3-fluorophenyl)sulfonyl-2,3,5-trimethylpiperidine
CID 107650396
[2-fluoro-5-(2,3,5-trimethylpiperidin-1-yl)sulfonylphenyl]methanamine
CID 114592907
[2-chloro-4-(2,3,5-trimethylpiperidin-1-yl)sulfonylphenyl]methanol
CID 107090902
4-[3-(dimethylamino)pyrrolidin-1-yl]sulfonylbenzenecarbothioamide
CID 63515136

Frequently Asked Questions

What is the IUPAC name of 4-(2,3,5-trimethylpiperidin-1-yl)sulfonylbenzenecarbothioamide?
The IUPAC name of 4-(2,3,5-trimethylpiperidin-1-yl)sulfonylbenzenecarbothioamide (CID 114593322) is 4-(2,3,5-trimethylpiperidin-1-yl)sulfonylbenzenecarbothioamide.
What is the SMILES notation for 4-(2,3,5-trimethylpiperidin-1-yl)sulfonylbenzenecarbothioamide?
The canonical SMILES for 4-(2,3,5-trimethylpiperidin-1-yl)sulfonylbenzenecarbothioamide is CC1CC(C)C(C)N(S(=O)(=O)c2ccc(C(N)=S)cc2)C1.
What is the InChIKey of 4-(2,3,5-trimethylpiperidin-1-yl)sulfonylbenzenecarbothioamide?
The InChIKey is YNQWNMPCFDWTNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2S2/c1-10-8-11(2)12(3)17(9-10)21(18,19)14-6-4-13(5-7-14)15(16)20/h4-7,10-12H,8-9H2,1-3H3,(H2,16,20).
What are the key properties of 4-(2,3,5-trimethylpiperidin-1-yl)sulfonylbenzenecarbothioamide?
4-(2,3,5-trimethylpiperidin-1-yl)sulfonylbenzenecarbothioamide has a molecular weight of 326.49 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3,5-trimethylpiperidin-1-yl)sulfonylbenzenecarbothioamide is sourced from PubChem (CID 114593322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).