1-[3-(hydroxymethyl)piperidine-1-carbonyl]cyclobutane-1-carbothioamide

C12H20N2O2S — CID 80589779

IUPAC1-[3-(hydroxymethyl)piperidine-1-carbonyl]cyclobutane-1-carbothioamide
SMILESNC(=S)C1(C(=O)N2CCCC(CO)C2)CCC1
InChIInChI=1S/C12H20N2O2S/c13-10(17)12(4-2-5-12)11(16)14-6-1-3-9(7-14)8-15/h9,15H,1-8H2,(H2,13,17)
InChIKeyKPEOZBHYCDQSRL-UHFFFAOYSA-N
MW256.37 g/mol
LogP0.67
Rot. Bonds3

About 1-[3-(hydroxymethyl)piperidine-1-carbonyl]cyclobutane-1-carbothioamide

1-[3-(hydroxymethyl)piperidine-1-carbonyl]cyclobutane-1-carbothioamide (PubChem CID 80589779) has the molecular formula C12H20N2O2S and a molecular weight of 256.37 g/mol. Its IUPAC name is 1-[3-(hydroxymethyl)piperidine-1-carbonyl]cyclobutane-1-carbothioamide.

Molecular Properties

Compound Name1-[3-(hydroxymethyl)piperidine-1-carbonyl]cyclobutane-1-carbothioamide
PubChem CID80589779
Molecular FormulaC12H20N2O2S
Molecular Weight256.37 g/mol
Exact Mass256.12
IUPAC Name1-[3-(hydroxymethyl)piperidine-1-carbonyl]cyclobutane-1-carbothioamide
SMILESNC(=S)C1(C(=O)N2CCCC(CO)C2)CCC1
InChIInChI=1S/C12H20N2O2S/c13-10(17)12(4-2-5-12)11(16)14-6-1-3-9(7-14)8-15/h9,15H,1-8H2,(H2,13,17)
InChIKeyKPEOZBHYCDQSRL-UHFFFAOYSA-N
XLogP0.67
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 50.67
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

1-[3-(2-hydroxyethyl)piperidine-1-carbonyl]cycloheptane-1-carbothioamide
CID 107227387
1-(4-ethylazepane-1-carbonyl)cyclobutane-1-carbothioamide
CID 80590481
1-(3-ethoxypiperidine-1-carbonyl)cyclobutane-1-carbothioamide
CID 80588872
3-[1-[1-[3-(3-amino-3-oxopropyl)piperidine-1-carbonyl]cyclobutanecarbonyl]piperidin-3-yl]propanamide
CID 166220958
N'-hydroxy-1-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]cyclopentane-1-carboximidamide
CID 113356031
1-(azetidine-1-carbonyl)cyclopentane-1-carbothioamide
CID 126980533
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)cyclobutane-1-carbothioamide
CID 80591243
1-[3-(dimethylamino)pyrrolidine-1-carbonyl]cyclobutane-1-carbothioamide
CID 80591206
bis[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 151645360
1-(1-carbamothioylcyclopropanecarbonyl)-N-methylpiperidine-3-carboxamide
CID 103195835
2-(azetidin-3-yl)-1-[3-(hydroxymethyl)piperidin-1-yl]ethanone
CID 64616768
4-(3-methoxypiperidine-1-carbonyl)oxane-4-carbothioamide
CID 102957868

Frequently Asked Questions

What is the IUPAC name of 1-[3-(hydroxymethyl)piperidine-1-carbonyl]cyclobutane-1-carbothioamide?
The IUPAC name of 1-[3-(hydroxymethyl)piperidine-1-carbonyl]cyclobutane-1-carbothioamide (CID 80589779) is 1-[3-(hydroxymethyl)piperidine-1-carbonyl]cyclobutane-1-carbothioamide.
What is the SMILES notation for 1-[3-(hydroxymethyl)piperidine-1-carbonyl]cyclobutane-1-carbothioamide?
The canonical SMILES for 1-[3-(hydroxymethyl)piperidine-1-carbonyl]cyclobutane-1-carbothioamide is NC(=S)C1(C(=O)N2CCCC(CO)C2)CCC1.
What is the InChIKey of 1-[3-(hydroxymethyl)piperidine-1-carbonyl]cyclobutane-1-carbothioamide?
The InChIKey is KPEOZBHYCDQSRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2S/c13-10(17)12(4-2-5-12)11(16)14-6-1-3-9(7-14)8-15/h9,15H,1-8H2,(H2,13,17).
What are the key properties of 1-[3-(hydroxymethyl)piperidine-1-carbonyl]cyclobutane-1-carbothioamide?
1-[3-(hydroxymethyl)piperidine-1-carbonyl]cyclobutane-1-carbothioamide has a molecular weight of 256.37 g/mol, XLogP of 0.67, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(hydroxymethyl)piperidine-1-carbonyl]cyclobutane-1-carbothioamide is sourced from PubChem (CID 80589779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).