methyl 1-(2-methylphenyl)-5-[(E)-2-phenylethenyl]-2-sulfanylideneimidazolidine-4-carboxylate

C20H20N2O2S — CID 155813065

IUPACmethyl 1-(2-methylphenyl)-5-[(E)-2-phenylethenyl]-2-sulfanylideneimidazolidine-4-carboxylate
SMILESCOC(=O)C1NC(=S)N(c2ccccc2C)C1/C=C/c1ccccc1
InChIInChI=1S/C20H20N2O2S/c1-14-8-6-7-11-16(14)22-17(13-12-15-9-4-3-5-10-15)18(19(23)24-2)21-20(22)25/h3-13,17-18H,1-2H3,(H,21,25)/b13-12+
InChIKeyMNFCBRDTFCDZGU-OUKQBFOZSA-N
MW352.46 g/mol
LogP3.31
Rot. Bonds4

About methyl 1-(2-methylphenyl)-5-[(E)-2-phenylethenyl]-2-sulfanylideneimidazolidine-4-carboxylate

methyl 1-(2-methylphenyl)-5-[(E)-2-phenylethenyl]-2-sulfanylideneimidazolidine-4-carboxylate (PubChem CID 155813065) has the molecular formula C20H20N2O2S and a molecular weight of 352.46 g/mol. Its IUPAC name is methyl 1-(2-methylphenyl)-5-[(E)-2-phenylethenyl]-2-sulfanylideneimidazolidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-methylphenyl)-5-[(E)-2-phenylethenyl]-2-sulfanylideneimidazolidine-4-carboxylate
PubChem CID155813065
Molecular FormulaC20H20N2O2S
Molecular Weight352.46 g/mol
Exact Mass352.12
IUPAC Namemethyl 1-(2-methylphenyl)-5-[(E)-2-phenylethenyl]-2-sulfanylideneimidazolidine-4-carboxylate
SMILESCOC(=O)C1NC(=S)N(c2ccccc2C)C1/C=C/c1ccccc1
InChIInChI=1S/C20H20N2O2S/c1-14-8-6-7-11-16(14)22-17(13-12-15-9-4-3-5-10-15)18(19(23)24-2)21-20(22)25/h3-13,17-18H,1-2H3,(H,21,25)/b13-12+
InChIKeyMNFCBRDTFCDZGU-OUKQBFOZSA-N
XLogP3.31
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(2-methylphenyl)-5-[(E)-2-phenylethenyl]-2-sulfanylideneimidazolidine-4-carboxylate?
The IUPAC name of methyl 1-(2-methylphenyl)-5-[(E)-2-phenylethenyl]-2-sulfanylideneimidazolidine-4-carboxylate (CID 155813065) is methyl 1-(2-methylphenyl)-5-[(E)-2-phenylethenyl]-2-sulfanylideneimidazolidine-4-carboxylate.
What is the SMILES notation for methyl 1-(2-methylphenyl)-5-[(E)-2-phenylethenyl]-2-sulfanylideneimidazolidine-4-carboxylate?
The canonical SMILES for methyl 1-(2-methylphenyl)-5-[(E)-2-phenylethenyl]-2-sulfanylideneimidazolidine-4-carboxylate is COC(=O)C1NC(=S)N(c2ccccc2C)C1/C=C/c1ccccc1.
What is the InChIKey of methyl 1-(2-methylphenyl)-5-[(E)-2-phenylethenyl]-2-sulfanylideneimidazolidine-4-carboxylate?
The InChIKey is MNFCBRDTFCDZGU-OUKQBFOZSA-N. The full InChI is InChI=1S/C20H20N2O2S/c1-14-8-6-7-11-16(14)22-17(13-12-15-9-4-3-5-10-15)18(19(23)24-2)21-20(22)25/h3-13,17-18H,1-2H3,(H,21,25)/b13-12+.
What are the key properties of methyl 1-(2-methylphenyl)-5-[(E)-2-phenylethenyl]-2-sulfanylideneimidazolidine-4-carboxylate?
methyl 1-(2-methylphenyl)-5-[(E)-2-phenylethenyl]-2-sulfanylideneimidazolidine-4-carboxylate has a molecular weight of 352.46 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2-methylphenyl)-5-[(E)-2-phenylethenyl]-2-sulfanylideneimidazolidine-4-carboxylate is sourced from PubChem (CID 155813065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).