(2R)-3-(5-chlorothiophen-2-yl)-3-oxo-N-prop-2-enyl-2-(4-propylpyridin-1-ium-1-yl)propanimidothioate

C18H19ClN2OS2 — CID 8653890

IUPAC(2R)-3-(5-chlorothiophen-2-yl)-3-oxo-N-prop-2-enyl-2-(4-propylpyridin-1-ium-1-yl)propanimidothioate
SMILESC=CC/N=C(\[S-])[C@@H](C(=O)c1ccc(Cl)s1)[n+]1ccc(CCC)cc1
InChIInChI=1S/C18H19ClN2OS2/c1-3-5-13-8-11-21(12-9-13)16(18(23)20-10-4-2)17(22)14-6-7-15(19)24-14/h4,6-9,11-12,16H,2-3,5,10H2,1H3/t16-/m1/s1
InChIKeyCJVDSUAAYQAMCF-MRXNPFEDSA-N
MW378.95 g/mol
LogP4.20
Rot. Bonds8

About (2R)-3-(5-chlorothiophen-2-yl)-3-oxo-N-prop-2-enyl-2-(4-propylpyridin-1-ium-1-yl)propanimidothioate

(2R)-3-(5-chlorothiophen-2-yl)-3-oxo-N-prop-2-enyl-2-(4-propylpyridin-1-ium-1-yl)propanimidothioate (PubChem CID 8653890) has the molecular formula C18H19ClN2OS2 and a molecular weight of 378.95 g/mol. Its IUPAC name is (2R)-3-(5-chlorothiophen-2-yl)-3-oxo-N-prop-2-enyl-2-(4-propylpyridin-1-ium-1-yl)propanimidothioate.

Molecular Properties

Compound Name(2R)-3-(5-chlorothiophen-2-yl)-3-oxo-N-prop-2-enyl-2-(4-propylpyridin-1-ium-1-yl)propanimidothioate
PubChem CID8653890
Molecular FormulaC18H19ClN2OS2
Molecular Weight378.95 g/mol
Exact Mass378.06
IUPAC Name(2R)-3-(5-chlorothiophen-2-yl)-3-oxo-N-prop-2-enyl-2-(4-propylpyridin-1-ium-1-yl)propanimidothioate
SMILESC=CC/N=C(\[S-])[C@@H](C(=O)c1ccc(Cl)s1)[n+]1ccc(CCC)cc1
InChIInChI=1S/C18H19ClN2OS2/c1-3-5-13-8-11-21(12-9-13)16(18(23)20-10-4-2)17(22)14-6-7-15(19)24-14/h4,6-9,11-12,16H,2-3,5,10H2,1H3/t16-/m1/s1
InChIKeyCJVDSUAAYQAMCF-MRXNPFEDSA-N
XLogP4.20
TPSA33.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.95
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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 (2R)-3-(5-chlorothiophen-2-yl)-3-oxo-N-prop-2-enyl-2-(4-propylpyridin-1-ium-1-yl)propanimidothioate?
The IUPAC name of (2R)-3-(5-chlorothiophen-2-yl)-3-oxo-N-prop-2-enyl-2-(4-propylpyridin-1-ium-1-yl)propanimidothioate (CID 8653890) is (2R)-3-(5-chlorothiophen-2-yl)-3-oxo-N-prop-2-enyl-2-(4-propylpyridin-1-ium-1-yl)propanimidothioate.
What is the SMILES notation for (2R)-3-(5-chlorothiophen-2-yl)-3-oxo-N-prop-2-enyl-2-(4-propylpyridin-1-ium-1-yl)propanimidothioate?
The canonical SMILES for (2R)-3-(5-chlorothiophen-2-yl)-3-oxo-N-prop-2-enyl-2-(4-propylpyridin-1-ium-1-yl)propanimidothioate is C=CC/N=C(\[S-])[C@@H](C(=O)c1ccc(Cl)s1)[n+]1ccc(CCC)cc1.
What is the InChIKey of (2R)-3-(5-chlorothiophen-2-yl)-3-oxo-N-prop-2-enyl-2-(4-propylpyridin-1-ium-1-yl)propanimidothioate?
The InChIKey is CJVDSUAAYQAMCF-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H19ClN2OS2/c1-3-5-13-8-11-21(12-9-13)16(18(23)20-10-4-2)17(22)14-6-7-15(19)24-14/h4,6-9,11-12,16H,2-3,5,10H2,1H3/t16-/m1/s1.
What are the key properties of (2R)-3-(5-chlorothiophen-2-yl)-3-oxo-N-prop-2-enyl-2-(4-propylpyridin-1-ium-1-yl)propanimidothioate?
(2R)-3-(5-chlorothiophen-2-yl)-3-oxo-N-prop-2-enyl-2-(4-propylpyridin-1-ium-1-yl)propanimidothioate has a molecular weight of 378.95 g/mol, XLogP of 4.20, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(5-chlorothiophen-2-yl)-3-oxo-N-prop-2-enyl-2-(4-propylpyridin-1-ium-1-yl)propanimidothioate is sourced from PubChem (CID 8653890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).