(2S)-N-(furan-2-ylmethyl)-3-oxo-2-(4-propylpyridin-1-ium-1-yl)-3-thiophen-2-ylpropanimidothioate

C20H20N2O2S2 — CID 135761598

IUPAC(2S)-N-(furan-2-ylmethyl)-3-oxo-2-(4-propylpyridin-1-ium-1-yl)-3-thiophen-2-ylpropanimidothioate
SMILESCCCc1cc[n+]([C@@H](C(=O)c2cccs2)/C([S-])=N/Cc2ccco2)cc1
InChIInChI=1S/C20H20N2O2S2/c1-2-5-15-8-10-22(11-9-15)18(19(23)17-7-4-13-26-17)20(25)21-14-16-6-3-12-24-16/h3-4,6-13,18H,2,5,14H2,1H3/t18-/m0/s1
InChIKeyNRRQSESVHHTFJL-SFHVURJKSA-N
MW384.53 g/mol
LogP4.15
Rot. Bonds8

About (2S)-N-(furan-2-ylmethyl)-3-oxo-2-(4-propylpyridin-1-ium-1-yl)-3-thiophen-2-ylpropanimidothioate

(2S)-N-(furan-2-ylmethyl)-3-oxo-2-(4-propylpyridin-1-ium-1-yl)-3-thiophen-2-ylpropanimidothioate (PubChem CID 135761598) has the molecular formula C20H20N2O2S2 and a molecular weight of 384.53 g/mol. Its IUPAC name is (2S)-N-(furan-2-ylmethyl)-3-oxo-2-(4-propylpyridin-1-ium-1-yl)-3-thiophen-2-ylpropanimidothioate.

Molecular Properties

Compound Name(2S)-N-(furan-2-ylmethyl)-3-oxo-2-(4-propylpyridin-1-ium-1-yl)-3-thiophen-2-ylpropanimidothioate
PubChem CID135761598
Molecular FormulaC20H20N2O2S2
Molecular Weight384.53 g/mol
Exact Mass384.10
IUPAC Name(2S)-N-(furan-2-ylmethyl)-3-oxo-2-(4-propylpyridin-1-ium-1-yl)-3-thiophen-2-ylpropanimidothioate
SMILESCCCc1cc[n+]([C@@H](C(=O)c2cccs2)/C([S-])=N/Cc2ccco2)cc1
InChIInChI=1S/C20H20N2O2S2/c1-2-5-15-8-10-22(11-9-15)18(19(23)17-7-4-13-26-17)20(25)21-14-16-6-3-12-24-16/h3-4,6-13,18H,2,5,14H2,1H3/t18-/m0/s1
InChIKeyNRRQSESVHHTFJL-SFHVURJKSA-N
XLogP4.15
TPSA46.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.53
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-(furan-2-ylmethyl)-3-oxo-2-(4-propylpyridin-1-ium-1-yl)-3-thiophen-2-ylpropanimidothioate?
The IUPAC name of (2S)-N-(furan-2-ylmethyl)-3-oxo-2-(4-propylpyridin-1-ium-1-yl)-3-thiophen-2-ylpropanimidothioate (CID 135761598) is (2S)-N-(furan-2-ylmethyl)-3-oxo-2-(4-propylpyridin-1-ium-1-yl)-3-thiophen-2-ylpropanimidothioate.
What is the SMILES notation for (2S)-N-(furan-2-ylmethyl)-3-oxo-2-(4-propylpyridin-1-ium-1-yl)-3-thiophen-2-ylpropanimidothioate?
The canonical SMILES for (2S)-N-(furan-2-ylmethyl)-3-oxo-2-(4-propylpyridin-1-ium-1-yl)-3-thiophen-2-ylpropanimidothioate is CCCc1cc[n+]([C@@H](C(=O)c2cccs2)/C([S-])=N/Cc2ccco2)cc1.
What is the InChIKey of (2S)-N-(furan-2-ylmethyl)-3-oxo-2-(4-propylpyridin-1-ium-1-yl)-3-thiophen-2-ylpropanimidothioate?
The InChIKey is NRRQSESVHHTFJL-SFHVURJKSA-N. The full InChI is InChI=1S/C20H20N2O2S2/c1-2-5-15-8-10-22(11-9-15)18(19(23)17-7-4-13-26-17)20(25)21-14-16-6-3-12-24-16/h3-4,6-13,18H,2,5,14H2,1H3/t18-/m0/s1.
What are the key properties of (2S)-N-(furan-2-ylmethyl)-3-oxo-2-(4-propylpyridin-1-ium-1-yl)-3-thiophen-2-ylpropanimidothioate?
(2S)-N-(furan-2-ylmethyl)-3-oxo-2-(4-propylpyridin-1-ium-1-yl)-3-thiophen-2-ylpropanimidothioate has a molecular weight of 384.53 g/mol, XLogP of 4.15, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(furan-2-ylmethyl)-3-oxo-2-(4-propylpyridin-1-ium-1-yl)-3-thiophen-2-ylpropanimidothioate is sourced from PubChem (CID 135761598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).