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

C17H16N2OS — CID 4130906

IUPAC5-benzyl-3-(3-methylphenyl)-2-sulfanylideneimidazolidin-4-one
SMILESCc1cccc(N2C(=O)C(Cc3ccccc3)NC2=S)c1
InChIInChI=1S/C17H16N2OS/c1-12-6-5-9-14(10-12)19-16(20)15(18-17(19)21)11-13-7-3-2-4-8-13/h2-10,15H,11H2,1H3,(H,18,21)
InChIKeyFKRHBJZLWSGREQ-UHFFFAOYSA-N
MW296.40 g/mol
LogP2.83
Rot. Bonds3

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

5-benzyl-3-(3-methylphenyl)-2-sulfanylideneimidazolidin-4-one (PubChem CID 4130906) has the molecular formula C17H16N2OS and a molecular weight of 296.40 g/mol. Its IUPAC name is 5-benzyl-3-(3-methylphenyl)-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name5-benzyl-3-(3-methylphenyl)-2-sulfanylideneimidazolidin-4-one
PubChem CID4130906
Molecular FormulaC17H16N2OS
Molecular Weight296.40 g/mol
Exact Mass296.10
IUPAC Name5-benzyl-3-(3-methylphenyl)-2-sulfanylideneimidazolidin-4-one
SMILESCc1cccc(N2C(=O)C(Cc3ccccc3)NC2=S)c1
InChIInChI=1S/C17H16N2OS/c1-12-6-5-9-14(10-12)19-16(20)15(18-17(19)21)11-13-7-3-2-4-8-13/h2-10,15H,11H2,1H3,(H,18,21)
InChIKeyFKRHBJZLWSGREQ-UHFFFAOYSA-N
XLogP2.83
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.40
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(3-methylphenyl)-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of 5-benzyl-3-(3-methylphenyl)-2-sulfanylideneimidazolidin-4-one (CID 4130906) is 5-benzyl-3-(3-methylphenyl)-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for 5-benzyl-3-(3-methylphenyl)-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for 5-benzyl-3-(3-methylphenyl)-2-sulfanylideneimidazolidin-4-one is Cc1cccc(N2C(=O)C(Cc3ccccc3)NC2=S)c1.
What is the InChIKey of 5-benzyl-3-(3-methylphenyl)-2-sulfanylideneimidazolidin-4-one?
The InChIKey is FKRHBJZLWSGREQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2OS/c1-12-6-5-9-14(10-12)19-16(20)15(18-17(19)21)11-13-7-3-2-4-8-13/h2-10,15H,11H2,1H3,(H,18,21).
What are the key properties of 5-benzyl-3-(3-methylphenyl)-2-sulfanylideneimidazolidin-4-one?
5-benzyl-3-(3-methylphenyl)-2-sulfanylideneimidazolidin-4-one has a molecular weight of 296.40 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-3-(3-methylphenyl)-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 4130906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).