N-butyl-3-(hydroxymethyl)piperidine-1-carbothioamide

C11H22N2OS — CID 75849502

IUPACN-butyl-3-(hydroxymethyl)piperidine-1-carbothioamide
SMILESCCCCNC(=S)N1CCCC(CO)C1
InChIInChI=1S/C11H22N2OS/c1-2-3-6-12-11(15)13-7-4-5-10(8-13)9-14/h10,14H,2-9H2,1H3,(H,12,15)
InChIKeyHFJQRLIKYLUESO-UHFFFAOYSA-N
MW230.38 g/mol
LogP1.37
Rot. Bonds4

About N-butyl-3-(hydroxymethyl)piperidine-1-carbothioamide

N-butyl-3-(hydroxymethyl)piperidine-1-carbothioamide (PubChem CID 75849502) has the molecular formula C11H22N2OS and a molecular weight of 230.38 g/mol. Its IUPAC name is N-butyl-3-(hydroxymethyl)piperidine-1-carbothioamide.

Molecular Properties

Compound NameN-butyl-3-(hydroxymethyl)piperidine-1-carbothioamide
PubChem CID75849502
Molecular FormulaC11H22N2OS
Molecular Weight230.38 g/mol
Exact Mass230.15
IUPAC NameN-butyl-3-(hydroxymethyl)piperidine-1-carbothioamide
SMILESCCCCNC(=S)N1CCCC(CO)C1
InChIInChI=1S/C11H22N2OS/c1-2-3-6-12-11(15)13-7-4-5-10(8-13)9-14/h10,14H,2-9H2,1H3,(H,12,15)
InChIKeyHFJQRLIKYLUESO-UHFFFAOYSA-N
XLogP1.37
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.38
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-butyl-3-(hydroxymethyl)piperidine-1-carbothioamide?
The IUPAC name of N-butyl-3-(hydroxymethyl)piperidine-1-carbothioamide (CID 75849502) is N-butyl-3-(hydroxymethyl)piperidine-1-carbothioamide.
What is the SMILES notation for N-butyl-3-(hydroxymethyl)piperidine-1-carbothioamide?
The canonical SMILES for N-butyl-3-(hydroxymethyl)piperidine-1-carbothioamide is CCCCNC(=S)N1CCCC(CO)C1.
What is the InChIKey of N-butyl-3-(hydroxymethyl)piperidine-1-carbothioamide?
The InChIKey is HFJQRLIKYLUESO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2OS/c1-2-3-6-12-11(15)13-7-4-5-10(8-13)9-14/h10,14H,2-9H2,1H3,(H,12,15).
What are the key properties of N-butyl-3-(hydroxymethyl)piperidine-1-carbothioamide?
N-butyl-3-(hydroxymethyl)piperidine-1-carbothioamide has a molecular weight of 230.38 g/mol, XLogP of 1.37, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3-(hydroxymethyl)piperidine-1-carbothioamide is sourced from PubChem (CID 75849502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).