3-(hydroxymethyl)-N-(3,4,5-trimethoxyphenyl)piperidine-1-carbothioamide

C16H24N2O4S — CID 2987015

IUPAC3-(hydroxymethyl)-N-(3,4,5-trimethoxyphenyl)piperidine-1-carbothioamide
SMILESCOc1cc(NC(=S)N2CCCC(CO)C2)cc(OC)c1OC
InChIInChI=1S/C16H24N2O4S/c1-20-13-7-12(8-14(21-2)15(13)22-3)17-16(23)18-6-4-5-11(9-18)10-19/h7-8,11,19H,4-6,9-10H2,1-3H3,(H,17,23)
InChIKeyHEJDWENGCSCVJQ-UHFFFAOYSA-N
MW340.45 g/mol
LogP2.11
Rot. Bonds5

About 3-(hydroxymethyl)-N-(3,4,5-trimethoxyphenyl)piperidine-1-carbothioamide

3-(hydroxymethyl)-N-(3,4,5-trimethoxyphenyl)piperidine-1-carbothioamide (PubChem CID 2987015) has the molecular formula C16H24N2O4S and a molecular weight of 340.45 g/mol. Its IUPAC name is 3-(hydroxymethyl)-N-(3,4,5-trimethoxyphenyl)piperidine-1-carbothioamide.

Molecular Properties

Compound Name3-(hydroxymethyl)-N-(3,4,5-trimethoxyphenyl)piperidine-1-carbothioamide
PubChem CID2987015
Molecular FormulaC16H24N2O4S
Molecular Weight340.45 g/mol
Exact Mass340.15
IUPAC Name3-(hydroxymethyl)-N-(3,4,5-trimethoxyphenyl)piperidine-1-carbothioamide
SMILESCOc1cc(NC(=S)N2CCCC(CO)C2)cc(OC)c1OC
InChIInChI=1S/C16H24N2O4S/c1-20-13-7-12(8-14(21-2)15(13)22-3)17-16(23)18-6-4-5-11(9-18)10-19/h7-8,11,19H,4-6,9-10H2,1-3H3,(H,17,23)
InChIKeyHEJDWENGCSCVJQ-UHFFFAOYSA-N
XLogP2.11
TPSA63.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3R)-N-(3-bromo-4-methoxyphenyl)-3-(hydroxymethyl)piperidine-1-carboxamide
CID 96530938
(3S)-N-(3-bromo-4-methoxyphenyl)-3-(hydroxymethyl)piperidine-1-carboxamide
CID 96530937
(3S)-N-(3-chloro-4-fluorophenyl)-3-(hydroxymethyl)piperidine-1-carbothioamide
CID 8619026
N-[3-(difluoromethoxy)-4-methoxyphenyl]-3-(hydroxymethyl)piperidine-1-carboxamide
CID 86988216
N-cyclopropyl-3-(hydroxymethyl)piperidine-1-carbothioamide
CID 4888703
N-(3,4,5-trimethoxyphenyl)azepane-1-carboxamide
CID 3051874
(3S)-1-(3,5-dimethylbenzoyl)-N-(3,4,5-trimethoxyphenyl)piperidine-3-carboxamide
CID 94082813
1-[3-(methylaminomethyl)piperidin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone
CID 119397988
methyl 3-(hydroxymethyl)piperidine-1-carboxylate
CID 20598102
methyl (3S)-3-(hydroxymethyl)piperidine-1-carboxylate
CID 121340788
(2,5-dimethoxyphenyl)-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 43422311
(2,4-dimethoxyphenyl)-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 43403188

Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethyl)-N-(3,4,5-trimethoxyphenyl)piperidine-1-carbothioamide?
The IUPAC name of 3-(hydroxymethyl)-N-(3,4,5-trimethoxyphenyl)piperidine-1-carbothioamide (CID 2987015) is 3-(hydroxymethyl)-N-(3,4,5-trimethoxyphenyl)piperidine-1-carbothioamide.
What is the SMILES notation for 3-(hydroxymethyl)-N-(3,4,5-trimethoxyphenyl)piperidine-1-carbothioamide?
The canonical SMILES for 3-(hydroxymethyl)-N-(3,4,5-trimethoxyphenyl)piperidine-1-carbothioamide is COc1cc(NC(=S)N2CCCC(CO)C2)cc(OC)c1OC.
What is the InChIKey of 3-(hydroxymethyl)-N-(3,4,5-trimethoxyphenyl)piperidine-1-carbothioamide?
The InChIKey is HEJDWENGCSCVJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O4S/c1-20-13-7-12(8-14(21-2)15(13)22-3)17-16(23)18-6-4-5-11(9-18)10-19/h7-8,11,19H,4-6,9-10H2,1-3H3,(H,17,23).
What are the key properties of 3-(hydroxymethyl)-N-(3,4,5-trimethoxyphenyl)piperidine-1-carbothioamide?
3-(hydroxymethyl)-N-(3,4,5-trimethoxyphenyl)piperidine-1-carbothioamide has a molecular weight of 340.45 g/mol, XLogP of 2.11, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethyl)-N-(3,4,5-trimethoxyphenyl)piperidine-1-carbothioamide is sourced from PubChem (CID 2987015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).