2-[2-(hydroxymethyl)piperidin-1-yl]sulfonylbenzenecarbothioamide

C13H18N2O3S2 — CID 61407406

IUPAC2-[2-(hydroxymethyl)piperidin-1-yl]sulfonylbenzenecarbothioamide
SMILESNC(=S)c1ccccc1S(=O)(=O)N1CCCCC1CO
InChIInChI=1S/C13H18N2O3S2/c14-13(19)11-6-1-2-7-12(11)20(17,18)15-8-4-3-5-10(15)9-16/h1-2,6-7,10,16H,3-5,8-9H2,(H2,14,19)
InChIKeyIXBIBWUHLYNKSU-UHFFFAOYSA-N
MW314.43 g/mol
LogP0.86
Rot. Bonds4

About 2-[2-(hydroxymethyl)piperidin-1-yl]sulfonylbenzenecarbothioamide

2-[2-(hydroxymethyl)piperidin-1-yl]sulfonylbenzenecarbothioamide (PubChem CID 61407406) has the molecular formula C13H18N2O3S2 and a molecular weight of 314.43 g/mol. Its IUPAC name is 2-[2-(hydroxymethyl)piperidin-1-yl]sulfonylbenzenecarbothioamide.

Molecular Properties

Compound Name2-[2-(hydroxymethyl)piperidin-1-yl]sulfonylbenzenecarbothioamide
PubChem CID61407406
Molecular FormulaC13H18N2O3S2
Molecular Weight314.43 g/mol
Exact Mass314.08
IUPAC Name2-[2-(hydroxymethyl)piperidin-1-yl]sulfonylbenzenecarbothioamide
SMILESNC(=S)c1ccccc1S(=O)(=O)N1CCCCC1CO
InChIInChI=1S/C13H18N2O3S2/c14-13(19)11-6-1-2-7-12(11)20(17,18)15-8-4-3-5-10(15)9-16/h1-2,6-7,10,16H,3-5,8-9H2,(H2,14,19)
InChIKeyIXBIBWUHLYNKSU-UHFFFAOYSA-N
XLogP0.86
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 50.86
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

[1-[2-(aminomethyl)phenyl]sulfonylpiperidin-2-yl]methanol
CID 43579020
2-[4-(hydroxymethyl)piperidin-1-yl]sulfonylbenzenecarbothioamide
CID 43246304
[1-(2-chlorophenyl)sulfonylpyrrolidin-2-yl]methanol
CID 61408875
methyl 2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzoate
CID 79028511
4-chloro-3-[2-(hydroxymethyl)piperidin-1-yl]sulfonylbenzenecarbothioamide
CID 80695525
[1-[2-(propylamino)phenyl]sulfonylpiperidin-2-yl]methanol
CID 62151316
methyl 2-[2-(aminomethyl)piperidin-1-yl]sulfonylbenzoate;hydrochloride
CID 119969576
3-(2-ethylpiperidin-1-yl)sulfonylpyridine-2-carbothioamide
CID 106596557
[(2R)-1-(3-chloro-2-fluorophenyl)sulfonylpyrrolidin-2-yl]methanol
CID 66260781
4-[[2-(hydroxymethyl)piperidin-1-yl]sulfonylmethyl]benzenecarbothioamide
CID 61407453
2-[2-(hydroxymethyl)morpholin-4-yl]sulfonylbenzenecarbothioamide
CID 81202964
[1-(2,6-dichlorophenyl)sulfonylazepan-2-yl]methanol
CID 116636713

Frequently Asked Questions

What is the IUPAC name of 2-[2-(hydroxymethyl)piperidin-1-yl]sulfonylbenzenecarbothioamide?
The IUPAC name of 2-[2-(hydroxymethyl)piperidin-1-yl]sulfonylbenzenecarbothioamide (CID 61407406) is 2-[2-(hydroxymethyl)piperidin-1-yl]sulfonylbenzenecarbothioamide.
What is the SMILES notation for 2-[2-(hydroxymethyl)piperidin-1-yl]sulfonylbenzenecarbothioamide?
The canonical SMILES for 2-[2-(hydroxymethyl)piperidin-1-yl]sulfonylbenzenecarbothioamide is NC(=S)c1ccccc1S(=O)(=O)N1CCCCC1CO.
What is the InChIKey of 2-[2-(hydroxymethyl)piperidin-1-yl]sulfonylbenzenecarbothioamide?
The InChIKey is IXBIBWUHLYNKSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3S2/c14-13(19)11-6-1-2-7-12(11)20(17,18)15-8-4-3-5-10(15)9-16/h1-2,6-7,10,16H,3-5,8-9H2,(H2,14,19).
What are the key properties of 2-[2-(hydroxymethyl)piperidin-1-yl]sulfonylbenzenecarbothioamide?
2-[2-(hydroxymethyl)piperidin-1-yl]sulfonylbenzenecarbothioamide has a molecular weight of 314.43 g/mol, XLogP of 0.86, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(hydroxymethyl)piperidin-1-yl]sulfonylbenzenecarbothioamide is sourced from PubChem (CID 61407406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).