diethyl 2-(2-phenylpyridazine-1-carbothioyl)sulfanylpropanedioate

C18H20N2O4S2 — CID 18736476

IUPACdiethyl 2-(2-phenylpyridazine-1-carbothioyl)sulfanylpropanedioate
SMILESCCOC(=O)C(SC(=S)N1C=CC=CN1c1ccccc1)C(=O)OCC
InChIInChI=1S/C18H20N2O4S2/c1-3-23-16(21)15(17(22)24-4-2)26-18(25)20-13-9-8-12-19(20)14-10-6-5-7-11-14/h5-13,15H,3-4H2,1-2H3
InChIKeyAVRYEZWTVDTTFD-UHFFFAOYSA-N
MW392.50 g/mol
LogP3.26
Rot. Bonds6

About diethyl 2-(2-phenylpyridazine-1-carbothioyl)sulfanylpropanedioate

diethyl 2-(2-phenylpyridazine-1-carbothioyl)sulfanylpropanedioate (PubChem CID 18736476) has the molecular formula C18H20N2O4S2 and a molecular weight of 392.50 g/mol. Its IUPAC name is diethyl 2-(2-phenylpyridazine-1-carbothioyl)sulfanylpropanedioate.

Molecular Properties

Compound Namediethyl 2-(2-phenylpyridazine-1-carbothioyl)sulfanylpropanedioate
PubChem CID18736476
Molecular FormulaC18H20N2O4S2
Molecular Weight392.50 g/mol
Exact Mass392.09
IUPAC Namediethyl 2-(2-phenylpyridazine-1-carbothioyl)sulfanylpropanedioate
SMILESCCOC(=O)C(SC(=S)N1C=CC=CN1c1ccccc1)C(=O)OCC
InChIInChI=1S/C18H20N2O4S2/c1-3-23-16(21)15(17(22)24-4-2)26-18(25)20-13-9-8-12-19(20)14-10-6-5-7-11-14/h5-13,15H,3-4H2,1-2H3
InChIKeyAVRYEZWTVDTTFD-UHFFFAOYSA-N
XLogP3.26
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-(2-phenylpyridazine-1-carbothioyl)sulfanylpropanedioate?
The IUPAC name of diethyl 2-(2-phenylpyridazine-1-carbothioyl)sulfanylpropanedioate (CID 18736476) is diethyl 2-(2-phenylpyridazine-1-carbothioyl)sulfanylpropanedioate.
What is the SMILES notation for diethyl 2-(2-phenylpyridazine-1-carbothioyl)sulfanylpropanedioate?
The canonical SMILES for diethyl 2-(2-phenylpyridazine-1-carbothioyl)sulfanylpropanedioate is CCOC(=O)C(SC(=S)N1C=CC=CN1c1ccccc1)C(=O)OCC.
What is the InChIKey of diethyl 2-(2-phenylpyridazine-1-carbothioyl)sulfanylpropanedioate?
The InChIKey is AVRYEZWTVDTTFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O4S2/c1-3-23-16(21)15(17(22)24-4-2)26-18(25)20-13-9-8-12-19(20)14-10-6-5-7-11-14/h5-13,15H,3-4H2,1-2H3.
What are the key properties of diethyl 2-(2-phenylpyridazine-1-carbothioyl)sulfanylpropanedioate?
diethyl 2-(2-phenylpyridazine-1-carbothioyl)sulfanylpropanedioate has a molecular weight of 392.50 g/mol, XLogP of 3.26, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(2-phenylpyridazine-1-carbothioyl)sulfanylpropanedioate is sourced from PubChem (CID 18736476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).