4-[3-(furan-2-yl)propanoyl]morpholine-2-carbothioamide

C12H16N2O3S — CID 79674928

IUPAC4-[3-(furan-2-yl)propanoyl]morpholine-2-carbothioamide
SMILESNC(=S)C1CN(C(=O)CCc2ccco2)CCO1
InChIInChI=1S/C12H16N2O3S/c13-12(18)10-8-14(5-7-17-10)11(15)4-3-9-2-1-6-16-9/h1-2,6,10H,3-5,7-8H2,(H2,13,18)
InChIKeyOABFZVZWCWXHMV-UHFFFAOYSA-N
MW268.34 g/mol
LogP0.73
Rot. Bonds4

About 4-[3-(furan-2-yl)propanoyl]morpholine-2-carbothioamide

4-[3-(furan-2-yl)propanoyl]morpholine-2-carbothioamide (PubChem CID 79674928) has the molecular formula C12H16N2O3S and a molecular weight of 268.34 g/mol. Its IUPAC name is 4-[3-(furan-2-yl)propanoyl]morpholine-2-carbothioamide.

Molecular Properties

Compound Name4-[3-(furan-2-yl)propanoyl]morpholine-2-carbothioamide
PubChem CID79674928
Molecular FormulaC12H16N2O3S
Molecular Weight268.34 g/mol
Exact Mass268.09
IUPAC Name4-[3-(furan-2-yl)propanoyl]morpholine-2-carbothioamide
SMILESNC(=S)C1CN(C(=O)CCc2ccco2)CCO1
InChIInChI=1S/C12H16N2O3S/c13-12(18)10-8-14(5-7-17-10)11(15)4-3-9-2-1-6-16-9/h1-2,6,10H,3-5,7-8H2,(H2,13,18)
InChIKeyOABFZVZWCWXHMV-UHFFFAOYSA-N
XLogP0.73
TPSA68.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(4-methylpentanoyl)morpholine-2-carbothioamide
CID 79674672
3-(furan-2-yl)-1-[2-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)morpholin-4-yl]propan-1-one
CID 128981499
1-[3-(aminomethyl)pyrrolidin-1-yl]-3-(furan-2-yl)propan-1-one
CID 62062665
1-[2-(3-chlorophenyl)morpholin-4-yl]-3-(furan-2-yl)propan-1-one
CID 110356623
1-[3-(aminomethyl)piperidin-1-yl]-3-(furan-2-yl)propan-1-one
CID 55210563
1-[3-(2-aminoethyl)pyrrolidin-1-yl]-3-(furan-2-yl)propan-1-one
CID 114802131
4-[3-(2-aminophenyl)propanoyl]morpholine-2-carboxylic acid
CID 107273042
3-(furan-2-yl)-1-[(2S)-2-[(4-methoxyphenyl)methyl]morpholin-4-yl]propan-1-one
CID 26334183
4-(3-cyclopentylpropanoyl)morpholine-2-carbothioamide
CID 79674134
1-(3-ethyl-4-hydroxypiperidin-1-yl)-3-(furan-2-yl)propan-1-one
CID 114509981
1-(3-bromo-4-methylpiperidin-1-yl)-3-(furan-2-yl)propan-1-one
CID 102961987
(2R)-4-[3-(5-methylfuran-2-yl)propanoyl]morpholine-2-carboxylic acid
CID 124696036

Frequently Asked Questions

What is the IUPAC name of 4-[3-(furan-2-yl)propanoyl]morpholine-2-carbothioamide?
The IUPAC name of 4-[3-(furan-2-yl)propanoyl]morpholine-2-carbothioamide (CID 79674928) is 4-[3-(furan-2-yl)propanoyl]morpholine-2-carbothioamide.
What is the SMILES notation for 4-[3-(furan-2-yl)propanoyl]morpholine-2-carbothioamide?
The canonical SMILES for 4-[3-(furan-2-yl)propanoyl]morpholine-2-carbothioamide is NC(=S)C1CN(C(=O)CCc2ccco2)CCO1.
What is the InChIKey of 4-[3-(furan-2-yl)propanoyl]morpholine-2-carbothioamide?
The InChIKey is OABFZVZWCWXHMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3S/c13-12(18)10-8-14(5-7-17-10)11(15)4-3-9-2-1-6-16-9/h1-2,6,10H,3-5,7-8H2,(H2,13,18).
What are the key properties of 4-[3-(furan-2-yl)propanoyl]morpholine-2-carbothioamide?
4-[3-(furan-2-yl)propanoyl]morpholine-2-carbothioamide has a molecular weight of 268.34 g/mol, XLogP of 0.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(furan-2-yl)propanoyl]morpholine-2-carbothioamide is sourced from PubChem (CID 79674928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).