3-[3-(2-oxopiperidin-1-yl)propoxy]benzenecarbothioamide

C15H20N2O2S — CID 43290924

IUPAC3-[3-(2-oxopiperidin-1-yl)propoxy]benzenecarbothioamide
SMILESNC(=S)c1cccc(OCCCN2CCCCC2=O)c1
InChIInChI=1S/C15H20N2O2S/c16-15(20)12-5-3-6-13(11-12)19-10-4-9-17-8-2-1-7-14(17)18/h3,5-6,11H,1-2,4,7-10H2,(H2,16,20)
InChIKeyGUTHXTVWMFHEDC-UHFFFAOYSA-N
MW292.40 g/mol
LogP2.10
Rot. Bonds6

About 3-[3-(2-oxopiperidin-1-yl)propoxy]benzenecarbothioamide

3-[3-(2-oxopiperidin-1-yl)propoxy]benzenecarbothioamide (PubChem CID 43290924) has the molecular formula C15H20N2O2S and a molecular weight of 292.40 g/mol. Its IUPAC name is 3-[3-(2-oxopiperidin-1-yl)propoxy]benzenecarbothioamide.

Molecular Properties

Compound Name3-[3-(2-oxopiperidin-1-yl)propoxy]benzenecarbothioamide
PubChem CID43290924
Molecular FormulaC15H20N2O2S
Molecular Weight292.40 g/mol
Exact Mass292.12
IUPAC Name3-[3-(2-oxopiperidin-1-yl)propoxy]benzenecarbothioamide
SMILESNC(=S)c1cccc(OCCCN2CCCCC2=O)c1
InChIInChI=1S/C15H20N2O2S/c16-15(20)12-5-3-6-13(11-12)19-10-4-9-17-8-2-1-7-14(17)18/h3,5-6,11H,1-2,4,7-10H2,(H2,16,20)
InChIKeyGUTHXTVWMFHEDC-UHFFFAOYSA-N
XLogP2.10
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(2,7-dioxoazepan-1-yl)ethoxy]benzenecarbothioamide
CID 43447696
1-[3-(3-aminophenoxy)propyl]pyrrolidin-2-one
CID 43365688
1-[2-(3-aminophenoxy)ethyl]piperidin-2-one
CID 43365814
1-[3-(3-tert-butylphenoxy)propyl]pyrrolidin-2-one
CID 59174585
3-[3-(4-oxo-1-pyridinyl)propoxy]benzenecarbothioamide
CID 62880169
3-[3-(3,5-dioxopiperazin-1-yl)propoxy]benzenecarbothioamide
CID 66085276
3-[2-(2-oxoazocan-1-yl)ethoxy]benzonitrile
CID 43289123
N-(3-carbamothioylphenyl)-4-(2-oxopyrrolidin-1-yl)butanamide
CID 29298836
3-[2-(3,5-dioxomorpholin-4-yl)ethoxy]benzenecarbothioamide
CID 61313300
3-[3-(2,3-dimethylpiperidin-1-yl)propoxy]benzenecarbothioamide
CID 62123024
1-(2-phenoxyethyl)azepan-2-one
CID 10513813
3-[2-(3,5-dioxopiperazin-1-yl)ethoxy]benzenecarbothioamide
CID 66084099

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-oxopiperidin-1-yl)propoxy]benzenecarbothioamide?
The IUPAC name of 3-[3-(2-oxopiperidin-1-yl)propoxy]benzenecarbothioamide (CID 43290924) is 3-[3-(2-oxopiperidin-1-yl)propoxy]benzenecarbothioamide.
What is the SMILES notation for 3-[3-(2-oxopiperidin-1-yl)propoxy]benzenecarbothioamide?
The canonical SMILES for 3-[3-(2-oxopiperidin-1-yl)propoxy]benzenecarbothioamide is NC(=S)c1cccc(OCCCN2CCCCC2=O)c1.
What is the InChIKey of 3-[3-(2-oxopiperidin-1-yl)propoxy]benzenecarbothioamide?
The InChIKey is GUTHXTVWMFHEDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2S/c16-15(20)12-5-3-6-13(11-12)19-10-4-9-17-8-2-1-7-14(17)18/h3,5-6,11H,1-2,4,7-10H2,(H2,16,20).
What are the key properties of 3-[3-(2-oxopiperidin-1-yl)propoxy]benzenecarbothioamide?
3-[3-(2-oxopiperidin-1-yl)propoxy]benzenecarbothioamide has a molecular weight of 292.40 g/mol, XLogP of 2.10, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-oxopiperidin-1-yl)propoxy]benzenecarbothioamide is sourced from PubChem (CID 43290924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).