3-(2-cyclohexyl-4,6-dioxooxan-2-yl)-N-ethenylpropanethioamide

C16H23NO3S — CID 142827931

IUPAC3-(2-cyclohexyl-4,6-dioxooxan-2-yl)-N-ethenylpropanethioamide
SMILESC=CNC(=S)CCC1(C2CCCCC2)CC(=O)CC(=O)O1
InChIInChI=1S/C16H23NO3S/c1-2-17-14(21)8-9-16(12-6-4-3-5-7-12)11-13(18)10-15(19)20-16/h2,12H,1,3-11H2,(H,17,21)
InChIKeyCFHUHQCOQMZVPJ-UHFFFAOYSA-N
MW309.43 g/mol
LogP3.05
Rot. Bonds5

About 3-(2-cyclohexyl-4,6-dioxooxan-2-yl)-N-ethenylpropanethioamide

3-(2-cyclohexyl-4,6-dioxooxan-2-yl)-N-ethenylpropanethioamide (PubChem CID 142827931) has the molecular formula C16H23NO3S and a molecular weight of 309.43 g/mol. Its IUPAC name is 3-(2-cyclohexyl-4,6-dioxooxan-2-yl)-N-ethenylpropanethioamide.

Molecular Properties

Compound Name3-(2-cyclohexyl-4,6-dioxooxan-2-yl)-N-ethenylpropanethioamide
PubChem CID142827931
Molecular FormulaC16H23NO3S
Molecular Weight309.43 g/mol
Exact Mass309.14
IUPAC Name3-(2-cyclohexyl-4,6-dioxooxan-2-yl)-N-ethenylpropanethioamide
SMILESC=CNC(=S)CCC1(C2CCCCC2)CC(=O)CC(=O)O1
InChIInChI=1S/C16H23NO3S/c1-2-17-14(21)8-9-16(12-6-4-3-5-7-12)11-13(18)10-15(19)20-16/h2,12H,1,3-11H2,(H,17,21)
InChIKeyCFHUHQCOQMZVPJ-UHFFFAOYSA-N
XLogP3.05
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[2-(2-cyclopentyl-4,6-dioxooxan-2-yl)ethyl]-2,2,2-trifluoroacetamide
CID 58762776
6-cyclopentyl-6-[2-(4-hydroxyphenyl)ethyl]oxane-2,4-dione
CID 11779681
acetylene;6-cyclopentyl-6-[(Z)-5-ethylimino-4-methoxy-3-methylpent-3-enyl]oxane-2,4-dione
CID 143183236
(6R)-6-cyclopentyl-6-[2-(3-fluorophenyl)ethyl]oxane-2,4-dione
CID 141134314
6-cyclopentyl-6-[2-(4-hydroxy-3-propylphenyl)ethyl]oxane-2,4-dione
CID 58762314
6-[2-(4-acetyl-3-fluorophenyl)ethyl]-6-cyclopentyloxane-2,4-dione
CID 16728719
6-cyclopentyl-6-[2-(3-fluoro-4-methylsulfonylphenyl)ethyl]oxane-2,4-dione
CID 58764163
2-[4-[2-(2-cyclohexyl-4,6-dioxooxan-2-yl)ethyl]-2-fluorophenyl]-2-methylpropanenitrile
CID 142935262
6-cyclopentyl-6-[2-[4-hydroxy-3-(2,2,2-trifluoroethyl)phenyl]ethyl]oxane-2,4-dione
CID 58762700
6-cyclopentyl-6-[2-[3-fluoro-4-(1-hydroxy-2-methylpropan-2-yl)phenyl]ethyl]oxane-2,4-dione
CID 58762679
6-cyclopentyl-6-[2-[3-(1-hydroxyethyl)-4-methoxyphenyl]ethyl]oxane-2,4-dione
CID 68865846
6-cyclopentyl-6-ethyloxane-2,4-dione;(2-methylphenyl)methanol
CID 142827997

Frequently Asked Questions

What is the IUPAC name of 3-(2-cyclohexyl-4,6-dioxooxan-2-yl)-N-ethenylpropanethioamide?
The IUPAC name of 3-(2-cyclohexyl-4,6-dioxooxan-2-yl)-N-ethenylpropanethioamide (CID 142827931) is 3-(2-cyclohexyl-4,6-dioxooxan-2-yl)-N-ethenylpropanethioamide.
What is the SMILES notation for 3-(2-cyclohexyl-4,6-dioxooxan-2-yl)-N-ethenylpropanethioamide?
The canonical SMILES for 3-(2-cyclohexyl-4,6-dioxooxan-2-yl)-N-ethenylpropanethioamide is C=CNC(=S)CCC1(C2CCCCC2)CC(=O)CC(=O)O1.
What is the InChIKey of 3-(2-cyclohexyl-4,6-dioxooxan-2-yl)-N-ethenylpropanethioamide?
The InChIKey is CFHUHQCOQMZVPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3S/c1-2-17-14(21)8-9-16(12-6-4-3-5-7-12)11-13(18)10-15(19)20-16/h2,12H,1,3-11H2,(H,17,21).
What are the key properties of 3-(2-cyclohexyl-4,6-dioxooxan-2-yl)-N-ethenylpropanethioamide?
3-(2-cyclohexyl-4,6-dioxooxan-2-yl)-N-ethenylpropanethioamide has a molecular weight of 309.43 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyclohexyl-4,6-dioxooxan-2-yl)-N-ethenylpropanethioamide is sourced from PubChem (CID 142827931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).