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

C13H17ClN2O3S2 — CID 80695525

IUPAC4-chloro-3-[2-(hydroxymethyl)piperidin-1-yl]sulfonylbenzenecarbothioamide
SMILESNC(=S)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2CO)c1
InChIInChI=1S/C13H17ClN2O3S2/c14-11-5-4-9(13(15)20)7-12(11)21(18,19)16-6-2-1-3-10(16)8-17/h4-5,7,10,17H,1-3,6,8H2,(H2,15,20)
InChIKeyVXCYEMZZEBPVCY-UHFFFAOYSA-N
MW348.88 g/mol
LogP1.51
Rot. Bonds4

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

4-chloro-3-[2-(hydroxymethyl)piperidin-1-yl]sulfonylbenzenecarbothioamide (PubChem CID 80695525) has the molecular formula C13H17ClN2O3S2 and a molecular weight of 348.88 g/mol. Its IUPAC name is 4-chloro-3-[2-(hydroxymethyl)piperidin-1-yl]sulfonylbenzenecarbothioamide.

Molecular Properties

Compound Name4-chloro-3-[2-(hydroxymethyl)piperidin-1-yl]sulfonylbenzenecarbothioamide
PubChem CID80695525
Molecular FormulaC13H17ClN2O3S2
Molecular Weight348.88 g/mol
Exact Mass348.04
IUPAC Name4-chloro-3-[2-(hydroxymethyl)piperidin-1-yl]sulfonylbenzenecarbothioamide
SMILESNC(=S)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2CO)c1
InChIInChI=1S/C13H17ClN2O3S2/c14-11-5-4-9(13(15)20)7-12(11)21(18,19)16-6-2-1-3-10(16)8-17/h4-5,7,10,17H,1-3,6,8H2,(H2,15,20)
InChIKeyVXCYEMZZEBPVCY-UHFFFAOYSA-N
XLogP1.51
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.88
LogP ≤ 51.51
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-chloro-3-(2-ethylpiperidin-1-yl)sulfonylbenzenecarbothioamide
CID 80695012
4-chloro-3-(2,3-dimethylpiperidin-1-yl)sulfonylbenzenecarbothioamide
CID 80694225
methyl 4-chloro-3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzoate
CID 66261324
4-chloro-3-[(2R)-2-ethylpiperidin-1-yl]sulfonylbenzoic acid
CID 93267676
[1-(2-chlorophenyl)sulfonylpyrrolidin-2-yl]methanol
CID 61408875
2-[2-(hydroxymethyl)piperidin-1-yl]sulfonylbenzenecarbothioamide
CID 61407406
methyl 4-chloro-3-(2-ethylpiperidin-1-yl)sulfonylbenzoate
CID 85496512
[1-(5-amino-2-chloro-4-fluorophenyl)sulfonylpiperidin-2-yl]methanol
CID 61112099
2-[(2S)-1-(2-chloro-5-fluorophenyl)sulfonylpiperidin-2-yl]acetamide
CID 95632899
4-[[2-(hydroxymethyl)piperidin-1-yl]sulfonylmethyl]benzenecarbothioamide
CID 61407453
4-chloro-3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonylbenzenecarbothioamide
CID 104967504
[(2R)-1-(3-amino-2,4-dichlorophenyl)sulfonylpyrrolidin-2-yl]methanol
CID 107212258

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[2-(hydroxymethyl)piperidin-1-yl]sulfonylbenzenecarbothioamide?
The IUPAC name of 4-chloro-3-[2-(hydroxymethyl)piperidin-1-yl]sulfonylbenzenecarbothioamide (CID 80695525) is 4-chloro-3-[2-(hydroxymethyl)piperidin-1-yl]sulfonylbenzenecarbothioamide.
What is the SMILES notation for 4-chloro-3-[2-(hydroxymethyl)piperidin-1-yl]sulfonylbenzenecarbothioamide?
The canonical SMILES for 4-chloro-3-[2-(hydroxymethyl)piperidin-1-yl]sulfonylbenzenecarbothioamide is NC(=S)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2CO)c1.
What is the InChIKey of 4-chloro-3-[2-(hydroxymethyl)piperidin-1-yl]sulfonylbenzenecarbothioamide?
The InChIKey is VXCYEMZZEBPVCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O3S2/c14-11-5-4-9(13(15)20)7-12(11)21(18,19)16-6-2-1-3-10(16)8-17/h4-5,7,10,17H,1-3,6,8H2,(H2,15,20).
What are the key properties of 4-chloro-3-[2-(hydroxymethyl)piperidin-1-yl]sulfonylbenzenecarbothioamide?
4-chloro-3-[2-(hydroxymethyl)piperidin-1-yl]sulfonylbenzenecarbothioamide has a molecular weight of 348.88 g/mol, XLogP of 1.51, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[2-(hydroxymethyl)piperidin-1-yl]sulfonylbenzenecarbothioamide is sourced from PubChem (CID 80695525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).