diphenyl 2-(ethoxymethylidene)propanediimidothioate

C18H18N2OS2 — CID 110191458

IUPACdiphenyl 2-(ethoxymethylidene)propanediimidothioate
SMILES[H]/N=C(Sc1ccccc1)/C(=C\OCC)C(=N\[H])/Sc1ccccc1
InChIInChI=1S/C18H18N2OS2/c1-2-21-13-16(17(19)22-14-9-5-3-6-10-14)18(20)23-15-11-7-4-8-12-15/h3-13,19-20H,2H2,1H3/b16-13-,19-17+,20-18-
InChIKeyRPGDHQPYODEJDJ-CMFUJPMJSA-N
MW342.49 g/mol
LogP5.45
Rot. Bonds6

About diphenyl 2-(ethoxymethylidene)propanediimidothioate

diphenyl 2-(ethoxymethylidene)propanediimidothioate (PubChem CID 110191458) has the molecular formula C18H18N2OS2 and a molecular weight of 342.49 g/mol. Its IUPAC name is diphenyl 2-(ethoxymethylidene)propanediimidothioate.

Molecular Properties

Compound Namediphenyl 2-(ethoxymethylidene)propanediimidothioate
PubChem CID110191458
Molecular FormulaC18H18N2OS2
Molecular Weight342.49 g/mol
Exact Mass342.09
IUPAC Namediphenyl 2-(ethoxymethylidene)propanediimidothioate
SMILES[H]/N=C(Sc1ccccc1)/C(=C\OCC)C(=N\[H])/Sc1ccccc1
InChIInChI=1S/C18H18N2OS2/c1-2-21-13-16(17(19)22-14-9-5-3-6-10-14)18(20)23-15-11-7-4-8-12-15/h3-13,19-20H,2H2,1H3/b16-13-,19-17+,20-18-
InChIKeyRPGDHQPYODEJDJ-CMFUJPMJSA-N
XLogP5.45
TPSA56.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.49
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diphenyl 2-(ethoxymethylidene)propanediimidothioate?
The IUPAC name of diphenyl 2-(ethoxymethylidene)propanediimidothioate (CID 110191458) is diphenyl 2-(ethoxymethylidene)propanediimidothioate.
What is the SMILES notation for diphenyl 2-(ethoxymethylidene)propanediimidothioate?
The canonical SMILES for diphenyl 2-(ethoxymethylidene)propanediimidothioate is [H]/N=C(Sc1ccccc1)/C(=C\OCC)C(=N\[H])/Sc1ccccc1.
What is the InChIKey of diphenyl 2-(ethoxymethylidene)propanediimidothioate?
The InChIKey is RPGDHQPYODEJDJ-CMFUJPMJSA-N. The full InChI is InChI=1S/C18H18N2OS2/c1-2-21-13-16(17(19)22-14-9-5-3-6-10-14)18(20)23-15-11-7-4-8-12-15/h3-13,19-20H,2H2,1H3/b16-13-,19-17+,20-18-.
What are the key properties of diphenyl 2-(ethoxymethylidene)propanediimidothioate?
diphenyl 2-(ethoxymethylidene)propanediimidothioate has a molecular weight of 342.49 g/mol, XLogP of 5.45, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diphenyl 2-(ethoxymethylidene)propanediimidothioate is sourced from PubChem (CID 110191458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).