4-(4-ethylpiperidin-1-yl)sulfonyl-2-methylbenzenecarbothioamide

C15H22N2O2S2 — CID 106920091

IUPAC4-(4-ethylpiperidin-1-yl)sulfonyl-2-methylbenzenecarbothioamide
SMILESCCC1CCN(S(=O)(=O)c2ccc(C(N)=S)c(C)c2)CC1
InChIInChI=1S/C15H22N2O2S2/c1-3-12-6-8-17(9-7-12)21(18,19)13-4-5-14(15(16)20)11(2)10-13/h4-5,10,12H,3,6-9H2,1-2H3,(H2,16,20)
InChIKeyUOTRVGGDPACMFU-UHFFFAOYSA-N
MW326.49 g/mol
LogP2.44
Rot. Bonds4

About 4-(4-ethylpiperidin-1-yl)sulfonyl-2-methylbenzenecarbothioamide

4-(4-ethylpiperidin-1-yl)sulfonyl-2-methylbenzenecarbothioamide (PubChem CID 106920091) has the molecular formula C15H22N2O2S2 and a molecular weight of 326.49 g/mol. Its IUPAC name is 4-(4-ethylpiperidin-1-yl)sulfonyl-2-methylbenzenecarbothioamide.

Molecular Properties

Compound Name4-(4-ethylpiperidin-1-yl)sulfonyl-2-methylbenzenecarbothioamide
PubChem CID106920091
Molecular FormulaC15H22N2O2S2
Molecular Weight326.49 g/mol
Exact Mass326.11
IUPAC Name4-(4-ethylpiperidin-1-yl)sulfonyl-2-methylbenzenecarbothioamide
SMILESCCC1CCN(S(=O)(=O)c2ccc(C(N)=S)c(C)c2)CC1
InChIInChI=1S/C15H22N2O2S2/c1-3-12-6-8-17(9-7-12)21(18,19)13-4-5-14(15(16)20)11(2)10-13/h4-5,10,12H,3,6-9H2,1-2H3,(H2,16,20)
InChIKeyUOTRVGGDPACMFU-UHFFFAOYSA-N
XLogP2.44
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
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

2-methyl-4-morpholin-4-ylsulfonylbenzenecarbothioamide
CID 106919912
4-[3-(hydroxymethyl)piperidin-1-yl]sulfonyl-2-methylbenzenecarbothioamide
CID 106920062
4-(3-hydroxy-3-methylpyrrolidin-1-yl)sulfonyl-2-methylbenzenecarbothioamide
CID 106920423
4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonyl-2-methylbenzenecarbothioamide
CID 106920409
[4-(4-ethylazepan-1-yl)sulfonyl-2-methylphenyl]methanamine
CID 106919435
[(3S)-1-(3,4-dimethylphenyl)sulfonylpyrrolidin-3-yl]methanol
CID 159366004
1-(3,4-dimethylphenyl)sulfonyl-4-methylpiperidine
CID 876436
1-(3-bromo-4-methoxyphenyl)sulfonyl-4-ethylpiperidine
CID 61060166
4-(cyclohexylmethylsulfamoyl)-2-methylbenzenecarbothioamide
CID 106920025
1-[3-chloro-4-(chloromethyl)phenyl]sulfonyl-4-ethylpiperidine
CID 107091042
1-(3,4-dimethylphenyl)sulfonyl-N-ethylpiperidin-4-amine
CID 60819969
1-(3-carbamoyl-4-methylphenyl)sulfonylpiperidine-4-carboxylic acid
CID 131963351

Frequently Asked Questions

What is the IUPAC name of 4-(4-ethylpiperidin-1-yl)sulfonyl-2-methylbenzenecarbothioamide?
The IUPAC name of 4-(4-ethylpiperidin-1-yl)sulfonyl-2-methylbenzenecarbothioamide (CID 106920091) is 4-(4-ethylpiperidin-1-yl)sulfonyl-2-methylbenzenecarbothioamide.
What is the SMILES notation for 4-(4-ethylpiperidin-1-yl)sulfonyl-2-methylbenzenecarbothioamide?
The canonical SMILES for 4-(4-ethylpiperidin-1-yl)sulfonyl-2-methylbenzenecarbothioamide is CCC1CCN(S(=O)(=O)c2ccc(C(N)=S)c(C)c2)CC1.
What is the InChIKey of 4-(4-ethylpiperidin-1-yl)sulfonyl-2-methylbenzenecarbothioamide?
The InChIKey is UOTRVGGDPACMFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2S2/c1-3-12-6-8-17(9-7-12)21(18,19)13-4-5-14(15(16)20)11(2)10-13/h4-5,10,12H,3,6-9H2,1-2H3,(H2,16,20).
What are the key properties of 4-(4-ethylpiperidin-1-yl)sulfonyl-2-methylbenzenecarbothioamide?
4-(4-ethylpiperidin-1-yl)sulfonyl-2-methylbenzenecarbothioamide has a molecular weight of 326.49 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethylpiperidin-1-yl)sulfonyl-2-methylbenzenecarbothioamide is sourced from PubChem (CID 106920091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).