1-[(3-hydroxyphenyl)methyl]-4-methylpiperidine-4-carbothioamide

C14H20N2OS — CID 107161649

IUPAC1-[(3-hydroxyphenyl)methyl]-4-methylpiperidine-4-carbothioamide
SMILESCC1(C(N)=S)CCN(Cc2cccc(O)c2)CC1
InChIInChI=1S/C14H20N2OS/c1-14(13(15)18)5-7-16(8-6-14)10-11-3-2-4-12(17)9-11/h2-4,9,17H,5-8,10H2,1H3,(H2,15,18)
InChIKeyJUHWMDNDPQIEBT-UHFFFAOYSA-N
MW264.39 g/mol
LogP2.28
Rot. Bonds3

About 1-[(3-hydroxyphenyl)methyl]-4-methylpiperidine-4-carbothioamide

1-[(3-hydroxyphenyl)methyl]-4-methylpiperidine-4-carbothioamide (PubChem CID 107161649) has the molecular formula C14H20N2OS and a molecular weight of 264.39 g/mol. Its IUPAC name is 1-[(3-hydroxyphenyl)methyl]-4-methylpiperidine-4-carbothioamide.

Molecular Properties

Compound Name1-[(3-hydroxyphenyl)methyl]-4-methylpiperidine-4-carbothioamide
PubChem CID107161649
Molecular FormulaC14H20N2OS
Molecular Weight264.39 g/mol
Exact Mass264.13
IUPAC Name1-[(3-hydroxyphenyl)methyl]-4-methylpiperidine-4-carbothioamide
SMILESCC1(C(N)=S)CCN(Cc2cccc(O)c2)CC1
InChIInChI=1S/C14H20N2OS/c1-14(13(15)18)5-7-16(8-6-14)10-11-3-2-4-12(17)9-11/h2-4,9,17H,5-8,10H2,1H3,(H2,15,18)
InChIKeyJUHWMDNDPQIEBT-UHFFFAOYSA-N
XLogP2.28
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.39
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(3,3-dimethylpyrrolidin-1-yl)methyl]phenol
CID 82983068
3-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]benzenecarbothioamide
CID 81096786
4-[(3-hydroxyphenyl)methyl]-N-methylpiperazine-1-carbothioamide
CID 100570111
4-[4-[(3-hydroxyphenyl)methyl]piperazine-1-carbonyl]-4-methylcyclohexan-1-one
CID 128556874
3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenol
CID 82187897
1-[(2-chloro-4-methylphenyl)methyl]-4-methylpiperidine-4-carbothioamide
CID 107161488
3-[[4-(2-bromoethyl)piperazin-1-yl]methyl]phenol
CID 80673903
(1R,2R)-1-amino-1'-[(3-hydroxyphenyl)methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-ol
CID 56915599
(3R)-8-[(3-hydroxyphenyl)methyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 95712072
1-benzyl-4-methylpiperidine-4-carboximidamide
CID 107162081
4-methyl-1-(2-thiophen-3-ylethyl)piperidine-4-carbothioamide
CID 107161580
3-[(3-aminopyrrolidin-1-yl)methyl]phenol
CID 22966382

Frequently Asked Questions

What is the IUPAC name of 1-[(3-hydroxyphenyl)methyl]-4-methylpiperidine-4-carbothioamide?
The IUPAC name of 1-[(3-hydroxyphenyl)methyl]-4-methylpiperidine-4-carbothioamide (CID 107161649) is 1-[(3-hydroxyphenyl)methyl]-4-methylpiperidine-4-carbothioamide.
What is the SMILES notation for 1-[(3-hydroxyphenyl)methyl]-4-methylpiperidine-4-carbothioamide?
The canonical SMILES for 1-[(3-hydroxyphenyl)methyl]-4-methylpiperidine-4-carbothioamide is CC1(C(N)=S)CCN(Cc2cccc(O)c2)CC1.
What is the InChIKey of 1-[(3-hydroxyphenyl)methyl]-4-methylpiperidine-4-carbothioamide?
The InChIKey is JUHWMDNDPQIEBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2OS/c1-14(13(15)18)5-7-16(8-6-14)10-11-3-2-4-12(17)9-11/h2-4,9,17H,5-8,10H2,1H3,(H2,15,18).
What are the key properties of 1-[(3-hydroxyphenyl)methyl]-4-methylpiperidine-4-carbothioamide?
1-[(3-hydroxyphenyl)methyl]-4-methylpiperidine-4-carbothioamide has a molecular weight of 264.39 g/mol, XLogP of 2.28, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-hydroxyphenyl)methyl]-4-methylpiperidine-4-carbothioamide is sourced from PubChem (CID 107161649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).