3-(hydroxymethyl)-N-propan-2-ylpiperidine-1-carbothioamide

C10H20N2OS — CID 75849504

IUPAC3-(hydroxymethyl)-N-propan-2-ylpiperidine-1-carbothioamide
SMILESCC(C)NC(=S)N1CCCC(CO)C1
InChIInChI=1S/C10H20N2OS/c1-8(2)11-10(14)12-5-3-4-9(6-12)7-13/h8-9,13H,3-7H2,1-2H3,(H,11,14)
InChIKeyGOHUCWYWRQISMX-UHFFFAOYSA-N
MW216.35 g/mol
LogP0.97
Rot. Bonds2

About 3-(hydroxymethyl)-N-propan-2-ylpiperidine-1-carbothioamide

3-(hydroxymethyl)-N-propan-2-ylpiperidine-1-carbothioamide (PubChem CID 75849504) has the molecular formula C10H20N2OS and a molecular weight of 216.35 g/mol. Its IUPAC name is 3-(hydroxymethyl)-N-propan-2-ylpiperidine-1-carbothioamide.

Molecular Properties

Compound Name3-(hydroxymethyl)-N-propan-2-ylpiperidine-1-carbothioamide
PubChem CID75849504
Molecular FormulaC10H20N2OS
Molecular Weight216.35 g/mol
Exact Mass216.13
IUPAC Name3-(hydroxymethyl)-N-propan-2-ylpiperidine-1-carbothioamide
SMILESCC(C)NC(=S)N1CCCC(CO)C1
InChIInChI=1S/C10H20N2OS/c1-8(2)11-10(14)12-5-3-4-9(6-12)7-13/h8-9,13H,3-7H2,1-2H3,(H,11,14)
InChIKeyGOHUCWYWRQISMX-UHFFFAOYSA-N
XLogP0.97
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.35
LogP ≤ 50.97
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 3-(hydroxymethyl)-N-propan-2-ylpiperidine-1-carbothioamide?
The IUPAC name of 3-(hydroxymethyl)-N-propan-2-ylpiperidine-1-carbothioamide (CID 75849504) is 3-(hydroxymethyl)-N-propan-2-ylpiperidine-1-carbothioamide.
What is the SMILES notation for 3-(hydroxymethyl)-N-propan-2-ylpiperidine-1-carbothioamide?
The canonical SMILES for 3-(hydroxymethyl)-N-propan-2-ylpiperidine-1-carbothioamide is CC(C)NC(=S)N1CCCC(CO)C1.
What is the InChIKey of 3-(hydroxymethyl)-N-propan-2-ylpiperidine-1-carbothioamide?
The InChIKey is GOHUCWYWRQISMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2OS/c1-8(2)11-10(14)12-5-3-4-9(6-12)7-13/h8-9,13H,3-7H2,1-2H3,(H,11,14).
What are the key properties of 3-(hydroxymethyl)-N-propan-2-ylpiperidine-1-carbothioamide?
3-(hydroxymethyl)-N-propan-2-ylpiperidine-1-carbothioamide has a molecular weight of 216.35 g/mol, XLogP of 0.97, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethyl)-N-propan-2-ylpiperidine-1-carbothioamide is sourced from PubChem (CID 75849504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).