2-(4-methylpiperidin-1-yl)sulfonylbenzenecarbothioamide

C13H18N2O2S2 — CID 24690272

IUPAC2-(4-methylpiperidin-1-yl)sulfonylbenzenecarbothioamide
SMILESCC1CCN(S(=O)(=O)c2ccccc2C(N)=S)CC1
InChIInChI=1S/C13H18N2O2S2/c1-10-6-8-15(9-7-10)19(16,17)12-5-3-2-4-11(12)13(14)18/h2-5,10H,6-9H2,1H3,(H2,14,18)
InChIKeyIUGYPKUVLYCDIX-UHFFFAOYSA-N
MW298.43 g/mol
LogP1.74
Rot. Bonds3

About 2-(4-methylpiperidin-1-yl)sulfonylbenzenecarbothioamide

2-(4-methylpiperidin-1-yl)sulfonylbenzenecarbothioamide (PubChem CID 24690272) has the molecular formula C13H18N2O2S2 and a molecular weight of 298.43 g/mol. Its IUPAC name is 2-(4-methylpiperidin-1-yl)sulfonylbenzenecarbothioamide.

Molecular Properties

Compound Name2-(4-methylpiperidin-1-yl)sulfonylbenzenecarbothioamide
PubChem CID24690272
Molecular FormulaC13H18N2O2S2
Molecular Weight298.43 g/mol
Exact Mass298.08
IUPAC Name2-(4-methylpiperidin-1-yl)sulfonylbenzenecarbothioamide
SMILESCC1CCN(S(=O)(=O)c2ccccc2C(N)=S)CC1
InChIInChI=1S/C13H18N2O2S2/c1-10-6-8-15(9-7-10)19(16,17)12-5-3-2-4-11(12)13(14)18/h2-5,10H,6-9H2,1H3,(H2,14,18)
InChIKeyIUGYPKUVLYCDIX-UHFFFAOYSA-N
XLogP1.74
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.43
LogP ≤ 51.74
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

2-[4-(hydroxymethyl)piperidin-1-yl]sulfonylbenzenecarbothioamide
CID 43246304
2-(4-ethoxypiperidin-1-yl)sulfonylbenzenecarbothioamide
CID 61215800
2-(4-ethylpiperazin-1-yl)sulfonylbenzenecarbothioamide
CID 29278925
2-(2,6-dimethylmorpholin-4-yl)sulfonylbenzenecarbothioamide
CID 43093710
2-[(4-methylpiperidin-1-yl)sulfonylamino]benzenecarbothioamide
CID 28509217
2-(4-hydroxy-4-methylazepan-1-yl)sulfonylbenzenecarbothioamide
CID 107404607
methyl 2-(3-methylpyrrolidin-1-yl)sulfonylbenzoate
CID 113229712
2-[2-(hydroxymethyl)morpholin-4-yl]sulfonylbenzenecarbothioamide
CID 81202964
2-[2-(hydroxymethyl)piperidin-1-yl]sulfonylbenzenecarbothioamide
CID 61407406
1-(benzenesulfonyl)-4-methylpiperidine
CID 761422
2-[(1-methyl-2-oxopyrrolidin-3-yl)sulfamoyl]benzenecarbothioamide
CID 106256330
4-methyl-1-(1-naphthalen-1-ylsulfonylpiperidin-4-yl)piperidine
CID 118314265

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylpiperidin-1-yl)sulfonylbenzenecarbothioamide?
The IUPAC name of 2-(4-methylpiperidin-1-yl)sulfonylbenzenecarbothioamide (CID 24690272) is 2-(4-methylpiperidin-1-yl)sulfonylbenzenecarbothioamide.
What is the SMILES notation for 2-(4-methylpiperidin-1-yl)sulfonylbenzenecarbothioamide?
The canonical SMILES for 2-(4-methylpiperidin-1-yl)sulfonylbenzenecarbothioamide is CC1CCN(S(=O)(=O)c2ccccc2C(N)=S)CC1.
What is the InChIKey of 2-(4-methylpiperidin-1-yl)sulfonylbenzenecarbothioamide?
The InChIKey is IUGYPKUVLYCDIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2S2/c1-10-6-8-15(9-7-10)19(16,17)12-5-3-2-4-11(12)13(14)18/h2-5,10H,6-9H2,1H3,(H2,14,18).
What are the key properties of 2-(4-methylpiperidin-1-yl)sulfonylbenzenecarbothioamide?
2-(4-methylpiperidin-1-yl)sulfonylbenzenecarbothioamide has a molecular weight of 298.43 g/mol, XLogP of 1.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpiperidin-1-yl)sulfonylbenzenecarbothioamide is sourced from PubChem (CID 24690272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).