5-benzyl-3-(4-methoxyphenyl)-2-sulfanylideneimidazolidin-4-one

C17H16N2O2S — CID 4003720

IUPAC5-benzyl-3-(4-methoxyphenyl)-2-sulfanylideneimidazolidin-4-one
SMILESCOc1ccc(N2C(=O)C(Cc3ccccc3)NC2=S)cc1
InChIInChI=1S/C17H16N2O2S/c1-21-14-9-7-13(8-10-14)19-16(20)15(18-17(19)22)11-12-5-3-2-4-6-12/h2-10,15H,11H2,1H3,(H,18,22)
InChIKeyJTNCDKNSZQZFBG-UHFFFAOYSA-N
MW312.39 g/mol
LogP2.53
Rot. Bonds4

About 5-benzyl-3-(4-methoxyphenyl)-2-sulfanylideneimidazolidin-4-one

5-benzyl-3-(4-methoxyphenyl)-2-sulfanylideneimidazolidin-4-one (PubChem CID 4003720) has the molecular formula C17H16N2O2S and a molecular weight of 312.39 g/mol. Its IUPAC name is 5-benzyl-3-(4-methoxyphenyl)-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name5-benzyl-3-(4-methoxyphenyl)-2-sulfanylideneimidazolidin-4-one
PubChem CID4003720
Molecular FormulaC17H16N2O2S
Molecular Weight312.39 g/mol
Exact Mass312.09
IUPAC Name5-benzyl-3-(4-methoxyphenyl)-2-sulfanylideneimidazolidin-4-one
SMILESCOc1ccc(N2C(=O)C(Cc3ccccc3)NC2=S)cc1
InChIInChI=1S/C17H16N2O2S/c1-21-14-9-7-13(8-10-14)19-16(20)15(18-17(19)22)11-12-5-3-2-4-6-12/h2-10,15H,11H2,1H3,(H,18,22)
InChIKeyJTNCDKNSZQZFBG-UHFFFAOYSA-N
XLogP2.53
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 52.53
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 5-benzyl-3-(4-methoxyphenyl)-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of 5-benzyl-3-(4-methoxyphenyl)-2-sulfanylideneimidazolidin-4-one (CID 4003720) is 5-benzyl-3-(4-methoxyphenyl)-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for 5-benzyl-3-(4-methoxyphenyl)-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for 5-benzyl-3-(4-methoxyphenyl)-2-sulfanylideneimidazolidin-4-one is COc1ccc(N2C(=O)C(Cc3ccccc3)NC2=S)cc1.
What is the InChIKey of 5-benzyl-3-(4-methoxyphenyl)-2-sulfanylideneimidazolidin-4-one?
The InChIKey is JTNCDKNSZQZFBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O2S/c1-21-14-9-7-13(8-10-14)19-16(20)15(18-17(19)22)11-12-5-3-2-4-6-12/h2-10,15H,11H2,1H3,(H,18,22).
What are the key properties of 5-benzyl-3-(4-methoxyphenyl)-2-sulfanylideneimidazolidin-4-one?
5-benzyl-3-(4-methoxyphenyl)-2-sulfanylideneimidazolidin-4-one has a molecular weight of 312.39 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-3-(4-methoxyphenyl)-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 4003720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).