1-benzyl-3-(3,4-dimethylphenyl)-2-sulfanylideneimidazolidin-4-one

C18H18N2OS — CID 4064932

IUPAC1-benzyl-3-(3,4-dimethylphenyl)-2-sulfanylideneimidazolidin-4-one
SMILESCc1ccc(N2C(=O)CN(Cc3ccccc3)C2=S)cc1C
InChIInChI=1S/C18H18N2OS/c1-13-8-9-16(10-14(13)2)20-17(21)12-19(18(20)22)11-15-6-4-3-5-7-15/h3-10H,11-12H2,1-2H3
InChIKeyWMODHVQQOUIONM-UHFFFAOYSA-N
MW310.42 g/mol
LogP3.44
Rot. Bonds3

About 1-benzyl-3-(3,4-dimethylphenyl)-2-sulfanylideneimidazolidin-4-one

1-benzyl-3-(3,4-dimethylphenyl)-2-sulfanylideneimidazolidin-4-one (PubChem CID 4064932) has the molecular formula C18H18N2OS and a molecular weight of 310.42 g/mol. Its IUPAC name is 1-benzyl-3-(3,4-dimethylphenyl)-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name1-benzyl-3-(3,4-dimethylphenyl)-2-sulfanylideneimidazolidin-4-one
PubChem CID4064932
Molecular FormulaC18H18N2OS
Molecular Weight310.42 g/mol
Exact Mass310.11
IUPAC Name1-benzyl-3-(3,4-dimethylphenyl)-2-sulfanylideneimidazolidin-4-one
SMILESCc1ccc(N2C(=O)CN(Cc3ccccc3)C2=S)cc1C
InChIInChI=1S/C18H18N2OS/c1-13-8-9-16(10-14(13)2)20-17(21)12-19(18(20)22)11-15-6-4-3-5-7-15/h3-10H,11-12H2,1-2H3
InChIKeyWMODHVQQOUIONM-UHFFFAOYSA-N
XLogP3.44
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 53.44
H-Bond Donors ≤ 50
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 1-benzyl-3-(3,4-dimethylphenyl)-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of 1-benzyl-3-(3,4-dimethylphenyl)-2-sulfanylideneimidazolidin-4-one (CID 4064932) is 1-benzyl-3-(3,4-dimethylphenyl)-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for 1-benzyl-3-(3,4-dimethylphenyl)-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for 1-benzyl-3-(3,4-dimethylphenyl)-2-sulfanylideneimidazolidin-4-one is Cc1ccc(N2C(=O)CN(Cc3ccccc3)C2=S)cc1C.
What is the InChIKey of 1-benzyl-3-(3,4-dimethylphenyl)-2-sulfanylideneimidazolidin-4-one?
The InChIKey is WMODHVQQOUIONM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2OS/c1-13-8-9-16(10-14(13)2)20-17(21)12-19(18(20)22)11-15-6-4-3-5-7-15/h3-10H,11-12H2,1-2H3.
What are the key properties of 1-benzyl-3-(3,4-dimethylphenyl)-2-sulfanylideneimidazolidin-4-one?
1-benzyl-3-(3,4-dimethylphenyl)-2-sulfanylideneimidazolidin-4-one has a molecular weight of 310.42 g/mol, XLogP of 3.44, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(3,4-dimethylphenyl)-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 4064932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).