N-(4-acetylphenyl)-3-(hydroxymethyl)piperidine-1-carbothioamide

C15H20N2O2S — CID 4034196

IUPACN-(4-acetylphenyl)-3-(hydroxymethyl)piperidine-1-carbothioamide
SMILESCC(=O)c1ccc(NC(=S)N2CCCC(CO)C2)cc1
InChIInChI=1S/C15H20N2O2S/c1-11(19)13-4-6-14(7-5-13)16-15(20)17-8-2-3-12(9-17)10-18/h4-7,12,18H,2-3,8-10H2,1H3,(H,16,20)
InChIKeyBRIHZIYQJOBQBN-UHFFFAOYSA-N
MW292.40 g/mol
LogP2.29
Rot. Bonds3

About N-(4-acetylphenyl)-3-(hydroxymethyl)piperidine-1-carbothioamide

N-(4-acetylphenyl)-3-(hydroxymethyl)piperidine-1-carbothioamide (PubChem CID 4034196) has the molecular formula C15H20N2O2S and a molecular weight of 292.40 g/mol. Its IUPAC name is N-(4-acetylphenyl)-3-(hydroxymethyl)piperidine-1-carbothioamide.

Molecular Properties

Compound NameN-(4-acetylphenyl)-3-(hydroxymethyl)piperidine-1-carbothioamide
PubChem CID4034196
Molecular FormulaC15H20N2O2S
Molecular Weight292.40 g/mol
Exact Mass292.12
IUPAC NameN-(4-acetylphenyl)-3-(hydroxymethyl)piperidine-1-carbothioamide
SMILESCC(=O)c1ccc(NC(=S)N2CCCC(CO)C2)cc1
InChIInChI=1S/C15H20N2O2S/c1-11(19)13-4-6-14(7-5-13)16-15(20)17-8-2-3-12(9-17)10-18/h4-7,12,18H,2-3,8-10H2,1H3,(H,16,20)
InChIKeyBRIHZIYQJOBQBN-UHFFFAOYSA-N
XLogP2.29
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(4-acetylphenyl)-3-(hydroxymethyl)piperidine-1-carbothioamide?
The IUPAC name of N-(4-acetylphenyl)-3-(hydroxymethyl)piperidine-1-carbothioamide (CID 4034196) is N-(4-acetylphenyl)-3-(hydroxymethyl)piperidine-1-carbothioamide.
What is the SMILES notation for N-(4-acetylphenyl)-3-(hydroxymethyl)piperidine-1-carbothioamide?
The canonical SMILES for N-(4-acetylphenyl)-3-(hydroxymethyl)piperidine-1-carbothioamide is CC(=O)c1ccc(NC(=S)N2CCCC(CO)C2)cc1.
What is the InChIKey of N-(4-acetylphenyl)-3-(hydroxymethyl)piperidine-1-carbothioamide?
The InChIKey is BRIHZIYQJOBQBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2S/c1-11(19)13-4-6-14(7-5-13)16-15(20)17-8-2-3-12(9-17)10-18/h4-7,12,18H,2-3,8-10H2,1H3,(H,16,20).
What are the key properties of N-(4-acetylphenyl)-3-(hydroxymethyl)piperidine-1-carbothioamide?
N-(4-acetylphenyl)-3-(hydroxymethyl)piperidine-1-carbothioamide has a molecular weight of 292.40 g/mol, XLogP of 2.29, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetylphenyl)-3-(hydroxymethyl)piperidine-1-carbothioamide is sourced from PubChem (CID 4034196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).