N-benzyl-3-hydroxypiperidine-1-carbothioamide

C13H18N2OS — CID 2960136

IUPACN-benzyl-3-hydroxypiperidine-1-carbothioamide
SMILESOC1CCCN(C(=S)NCc2ccccc2)C1
InChIInChI=1S/C13H18N2OS/c16-12-7-4-8-15(10-12)13(17)14-9-11-5-2-1-3-6-11/h1-3,5-6,12,16H,4,7-10H2,(H,14,17)
InChIKeyLGCZJVPKBJERHW-UHFFFAOYSA-N
MW250.37 g/mol
LogP1.52
Rot. Bonds2

About N-benzyl-3-hydroxypiperidine-1-carbothioamide

N-benzyl-3-hydroxypiperidine-1-carbothioamide (PubChem CID 2960136) has the molecular formula C13H18N2OS and a molecular weight of 250.37 g/mol. Its IUPAC name is N-benzyl-3-hydroxypiperidine-1-carbothioamide.

Molecular Properties

Compound NameN-benzyl-3-hydroxypiperidine-1-carbothioamide
PubChem CID2960136
Molecular FormulaC13H18N2OS
Molecular Weight250.37 g/mol
Exact Mass250.11
IUPAC NameN-benzyl-3-hydroxypiperidine-1-carbothioamide
SMILESOC1CCCN(C(=S)NCc2ccccc2)C1
InChIInChI=1S/C13H18N2OS/c16-12-7-4-8-15(10-12)13(17)14-9-11-5-2-1-3-6-11/h1-3,5-6,12,16H,4,7-10H2,(H,14,17)
InChIKeyLGCZJVPKBJERHW-UHFFFAOYSA-N
XLogP1.52
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.37
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-hydroxypiperidine-1-carbothioamide?
The IUPAC name of N-benzyl-3-hydroxypiperidine-1-carbothioamide (CID 2960136) is N-benzyl-3-hydroxypiperidine-1-carbothioamide.
What is the SMILES notation for N-benzyl-3-hydroxypiperidine-1-carbothioamide?
The canonical SMILES for N-benzyl-3-hydroxypiperidine-1-carbothioamide is OC1CCCN(C(=S)NCc2ccccc2)C1.
What is the InChIKey of N-benzyl-3-hydroxypiperidine-1-carbothioamide?
The InChIKey is LGCZJVPKBJERHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2OS/c16-12-7-4-8-15(10-12)13(17)14-9-11-5-2-1-3-6-11/h1-3,5-6,12,16H,4,7-10H2,(H,14,17).
What are the key properties of N-benzyl-3-hydroxypiperidine-1-carbothioamide?
N-benzyl-3-hydroxypiperidine-1-carbothioamide has a molecular weight of 250.37 g/mol, XLogP of 1.52, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-hydroxypiperidine-1-carbothioamide is sourced from PubChem (CID 2960136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).