4-[3-(2-hydroxyethyl)piperidin-1-yl]sulfonylbenzenecarbothioamide

C14H20N2O3S2 — CID 107227408

IUPAC4-[3-(2-hydroxyethyl)piperidin-1-yl]sulfonylbenzenecarbothioamide
SMILESNC(=S)c1ccc(S(=O)(=O)N2CCCC(CCO)C2)cc1
InChIInChI=1S/C14H20N2O3S2/c15-14(20)12-3-5-13(6-4-12)21(18,19)16-8-1-2-11(10-16)7-9-17/h3-6,11,17H,1-2,7-10H2,(H2,15,20)
InChIKeyWJGFPLRHRZBCGM-UHFFFAOYSA-N
MW328.46 g/mol
LogP1.10
Rot. Bonds5

About 4-[3-(2-hydroxyethyl)piperidin-1-yl]sulfonylbenzenecarbothioamide

4-[3-(2-hydroxyethyl)piperidin-1-yl]sulfonylbenzenecarbothioamide (PubChem CID 107227408) has the molecular formula C14H20N2O3S2 and a molecular weight of 328.46 g/mol. Its IUPAC name is 4-[3-(2-hydroxyethyl)piperidin-1-yl]sulfonylbenzenecarbothioamide.

Molecular Properties

Compound Name4-[3-(2-hydroxyethyl)piperidin-1-yl]sulfonylbenzenecarbothioamide
PubChem CID107227408
Molecular FormulaC14H20N2O3S2
Molecular Weight328.46 g/mol
Exact Mass328.09
IUPAC Name4-[3-(2-hydroxyethyl)piperidin-1-yl]sulfonylbenzenecarbothioamide
SMILESNC(=S)c1ccc(S(=O)(=O)N2CCCC(CCO)C2)cc1
InChIInChI=1S/C14H20N2O3S2/c15-14(20)12-3-5-13(6-4-12)21(18,19)16-8-1-2-11(10-16)7-9-17/h3-6,11,17H,1-2,7-10H2,(H2,15,20)
InChIKeyWJGFPLRHRZBCGM-UHFFFAOYSA-N
XLogP1.10
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(2-hydroxyethyl)piperidin-1-yl]sulfonylbenzamide
CID 62357804
2-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]ethanol
CID 55064427
2-[1-[4-(2-aminoethyl)phenyl]sulfonylpiperidin-3-yl]ethanol
CID 107227334
4-[3-(hydroxymethyl)piperidin-1-yl]sulfonylbenzamide
CID 43589644
4-[3-(2-hydroxyethyl)piperidine-1-carbonyl]benzenecarbothioamide
CID 107227391
2-[1-[4-(aminomethyl)phenyl]sulfonylpyrrolidin-3-yl]ethanol
CID 114797364
2-[1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]ethanol
CID 102077480
2-[1-[(2-amino-4-pyridinyl)sulfonyl]piperidin-3-yl]ethanol
CID 107228635
4-[3-(hydroxymethyl)piperidin-1-yl]sulfonyl-2-methylbenzenecarbothioamide
CID 106920062
2-[1-[3-(aminomethyl)-4-fluorophenyl]sulfonylpiperidin-3-yl]ethanol
CID 107227335
[1-(4-aminophenyl)sulfonylpiperidin-3-yl]methanol
CID 43590128
2-[1-(2,3-dihydro-1H-indol-6-ylsulfonyl)piperidin-3-yl]ethanol
CID 107227904

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-hydroxyethyl)piperidin-1-yl]sulfonylbenzenecarbothioamide?
The IUPAC name of 4-[3-(2-hydroxyethyl)piperidin-1-yl]sulfonylbenzenecarbothioamide (CID 107227408) is 4-[3-(2-hydroxyethyl)piperidin-1-yl]sulfonylbenzenecarbothioamide.
What is the SMILES notation for 4-[3-(2-hydroxyethyl)piperidin-1-yl]sulfonylbenzenecarbothioamide?
The canonical SMILES for 4-[3-(2-hydroxyethyl)piperidin-1-yl]sulfonylbenzenecarbothioamide is NC(=S)c1ccc(S(=O)(=O)N2CCCC(CCO)C2)cc1.
What is the InChIKey of 4-[3-(2-hydroxyethyl)piperidin-1-yl]sulfonylbenzenecarbothioamide?
The InChIKey is WJGFPLRHRZBCGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3S2/c15-14(20)12-3-5-13(6-4-12)21(18,19)16-8-1-2-11(10-16)7-9-17/h3-6,11,17H,1-2,7-10H2,(H2,15,20).
What are the key properties of 4-[3-(2-hydroxyethyl)piperidin-1-yl]sulfonylbenzenecarbothioamide?
4-[3-(2-hydroxyethyl)piperidin-1-yl]sulfonylbenzenecarbothioamide has a molecular weight of 328.46 g/mol, XLogP of 1.10, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-hydroxyethyl)piperidin-1-yl]sulfonylbenzenecarbothioamide is sourced from PubChem (CID 107227408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).