2-[(4-hydroxy-3-methylpiperidin-1-yl)sulfonylmethyl]benzenecarbothioamide

C14H20N2O3S2 — CID 114678614

IUPAC2-[(4-hydroxy-3-methylpiperidin-1-yl)sulfonylmethyl]benzenecarbothioamide
SMILESCC1CN(S(=O)(=O)Cc2ccccc2C(N)=S)CCC1O
InChIInChI=1S/C14H20N2O3S2/c1-10-8-16(7-6-13(10)17)21(18,19)9-11-4-2-3-5-12(11)14(15)20/h2-5,10,13,17H,6-9H2,1H3,(H2,15,20)
InChIKeyAEOPKMUTAPUFNI-UHFFFAOYSA-N
MW328.46 g/mol
LogP0.85
Rot. Bonds4

About 2-[(4-hydroxy-3-methylpiperidin-1-yl)sulfonylmethyl]benzenecarbothioamide

2-[(4-hydroxy-3-methylpiperidin-1-yl)sulfonylmethyl]benzenecarbothioamide (PubChem CID 114678614) has the molecular formula C14H20N2O3S2 and a molecular weight of 328.46 g/mol. Its IUPAC name is 2-[(4-hydroxy-3-methylpiperidin-1-yl)sulfonylmethyl]benzenecarbothioamide.

Molecular Properties

Compound Name2-[(4-hydroxy-3-methylpiperidin-1-yl)sulfonylmethyl]benzenecarbothioamide
PubChem CID114678614
Molecular FormulaC14H20N2O3S2
Molecular Weight328.46 g/mol
Exact Mass328.09
IUPAC Name2-[(4-hydroxy-3-methylpiperidin-1-yl)sulfonylmethyl]benzenecarbothioamide
SMILESCC1CN(S(=O)(=O)Cc2ccccc2C(N)=S)CCC1O
InChIInChI=1S/C14H20N2O3S2/c1-10-8-16(7-6-13(10)17)21(18,19)9-11-4-2-3-5-12(11)14(15)20/h2-5,10,13,17H,6-9H2,1H3,(H2,15,20)
InChIKeyAEOPKMUTAPUFNI-UHFFFAOYSA-N
XLogP0.85
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 50.85
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-benzylsulfonyl-3-methylpiperidin-4-ol
CID 114501633
3-methyl-1-[(2-nitrophenyl)methylsulfonyl]piperidin-4-ol
CID 114680569
2-[(3-hydroxy-3-methylpyrrolidin-1-yl)sulfonylmethyl]benzenecarbothioamide
CID 103356140
1-[(3-aminophenyl)methylsulfonyl]-3-methylpiperidin-4-ol
CID 114677570
[2-[(4-methylpiperidin-1-yl)sulfonylmethyl]phenyl]methanamine;hydrochloride
CID 71757298
2-(4-methylpiperidin-1-yl)sulfonylbenzenecarbothioamide
CID 24690272
1-[(2-chlorophenyl)methylsulfonyl]-3-methylpyrrolidine
CID 110749811
4-[(3-methylpyrrolidin-1-yl)sulfonylmethyl]benzenecarbothioamide
CID 61224659
methyl 2-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonylmethyl)benzoate
CID 119989454
2-(dicyclopropylmethylsulfamoylmethyl)benzenecarbothioamide
CID 61480569
2-[3-(4-hydroxy-3-methylpiperidin-1-yl)propoxy]benzenecarbothioamide
CID 114678664
2-[(3-methylpiperidin-1-yl)sulfonylmethyl]aniline
CID 62021640

Frequently Asked Questions

What is the IUPAC name of 2-[(4-hydroxy-3-methylpiperidin-1-yl)sulfonylmethyl]benzenecarbothioamide?
The IUPAC name of 2-[(4-hydroxy-3-methylpiperidin-1-yl)sulfonylmethyl]benzenecarbothioamide (CID 114678614) is 2-[(4-hydroxy-3-methylpiperidin-1-yl)sulfonylmethyl]benzenecarbothioamide.
What is the SMILES notation for 2-[(4-hydroxy-3-methylpiperidin-1-yl)sulfonylmethyl]benzenecarbothioamide?
The canonical SMILES for 2-[(4-hydroxy-3-methylpiperidin-1-yl)sulfonylmethyl]benzenecarbothioamide is CC1CN(S(=O)(=O)Cc2ccccc2C(N)=S)CCC1O.
What is the InChIKey of 2-[(4-hydroxy-3-methylpiperidin-1-yl)sulfonylmethyl]benzenecarbothioamide?
The InChIKey is AEOPKMUTAPUFNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3S2/c1-10-8-16(7-6-13(10)17)21(18,19)9-11-4-2-3-5-12(11)14(15)20/h2-5,10,13,17H,6-9H2,1H3,(H2,15,20).
What are the key properties of 2-[(4-hydroxy-3-methylpiperidin-1-yl)sulfonylmethyl]benzenecarbothioamide?
2-[(4-hydroxy-3-methylpiperidin-1-yl)sulfonylmethyl]benzenecarbothioamide has a molecular weight of 328.46 g/mol, XLogP of 0.85, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-hydroxy-3-methylpiperidin-1-yl)sulfonylmethyl]benzenecarbothioamide is sourced from PubChem (CID 114678614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).