3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethyl-3-oxo-2-pyridin-1-ium-1-ylpropanethioamide

C18H19N2O3S+ — CID 7912701

IUPAC3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethyl-3-oxo-2-pyridin-1-ium-1-ylpropanethioamide
SMILESCCNC(=S)C(C(=O)c1ccc2c(c1)OCCO2)[n+]1ccccc1
InChIInChI=1S/C18H18N2O3S/c1-2-19-18(24)16(20-8-4-3-5-9-20)17(21)13-6-7-14-15(12-13)23-11-10-22-14/h3-9,12,16H,2,10-11H2,1H3/p+1
InChIKeyUZJLWBAZJMVOSL-UHFFFAOYSA-O
MW343.43 g/mol
LogP2.11
Rot. Bonds5

About 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethyl-3-oxo-2-pyridin-1-ium-1-ylpropanethioamide

3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethyl-3-oxo-2-pyridin-1-ium-1-ylpropanethioamide (PubChem CID 7912701) has the molecular formula C18H19N2O3S+ and a molecular weight of 343.43 g/mol. Its IUPAC name is 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethyl-3-oxo-2-pyridin-1-ium-1-ylpropanethioamide.

Molecular Properties

Compound Name3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethyl-3-oxo-2-pyridin-1-ium-1-ylpropanethioamide
PubChem CID7912701
Molecular FormulaC18H19N2O3S+
Molecular Weight343.43 g/mol
Exact Mass343.11
IUPAC Name3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethyl-3-oxo-2-pyridin-1-ium-1-ylpropanethioamide
SMILESCCNC(=S)C(C(=O)c1ccc2c(c1)OCCO2)[n+]1ccccc1
InChIInChI=1S/C18H18N2O3S/c1-2-19-18(24)16(20-8-4-3-5-9-20)17(21)13-6-7-14-15(12-13)23-11-10-22-14/h3-9,12,16H,2,10-11H2,1H3/p+1
InChIKeyUZJLWBAZJMVOSL-UHFFFAOYSA-O
XLogP2.11
TPSA51.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxybutan-1-one
CID 103453009
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dimethyl-4-oxobutanoic acid
CID 79413998
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethyl-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-oxopropanimidothioate
CID 8653655
2-(butylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-one
CID 82100587
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylpentan-1-one
CID 114873952
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(methylamino)-3-oxopropanoic acid
CID 116924158
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-methylbutylamino)propan-1-one
CID 82100615
3-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylbutan-1-one
CID 116612294
2-chloro-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butan-1-one
CID 82254837
(2R)-2-bromo-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-one
CID 7353989
2-bromo-1-[24-(2-bromobutanoyl)-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl]butan-1-one
CID 102594149
ethyl (2S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-3-oxopropanoate
CID 97035578

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethyl-3-oxo-2-pyridin-1-ium-1-ylpropanethioamide?
The IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethyl-3-oxo-2-pyridin-1-ium-1-ylpropanethioamide (CID 7912701) is 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethyl-3-oxo-2-pyridin-1-ium-1-ylpropanethioamide.
What is the SMILES notation for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethyl-3-oxo-2-pyridin-1-ium-1-ylpropanethioamide?
The canonical SMILES for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethyl-3-oxo-2-pyridin-1-ium-1-ylpropanethioamide is CCNC(=S)C(C(=O)c1ccc2c(c1)OCCO2)[n+]1ccccc1.
What is the InChIKey of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethyl-3-oxo-2-pyridin-1-ium-1-ylpropanethioamide?
The InChIKey is UZJLWBAZJMVOSL-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H18N2O3S/c1-2-19-18(24)16(20-8-4-3-5-9-20)17(21)13-6-7-14-15(12-13)23-11-10-22-14/h3-9,12,16H,2,10-11H2,1H3/p+1.
What are the key properties of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethyl-3-oxo-2-pyridin-1-ium-1-ylpropanethioamide?
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethyl-3-oxo-2-pyridin-1-ium-1-ylpropanethioamide has a molecular weight of 343.43 g/mol, XLogP of 2.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethyl-3-oxo-2-pyridin-1-ium-1-ylpropanethioamide is sourced from PubChem (CID 7912701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).