1-benzyl-3-(3-chloro-4-methoxyphenyl)-2-sulfanylideneimidazolidin-4-one

C17H15ClN2O2S — CID 70691313

IUPAC1-benzyl-3-(3-chloro-4-methoxyphenyl)-2-sulfanylideneimidazolidin-4-one
SMILESCOc1ccc(N2C(=O)CN(Cc3ccccc3)C2=S)cc1Cl
InChIInChI=1S/C17H15ClN2O2S/c1-22-15-8-7-13(9-14(15)18)20-16(21)11-19(17(20)23)10-12-5-3-2-4-6-12/h2-9H,10-11H2,1H3
InChIKeyVSHSFPHRJGTTPB-UHFFFAOYSA-N
MW346.84 g/mol
LogP3.48
Rot. Bonds4

About 1-benzyl-3-(3-chloro-4-methoxyphenyl)-2-sulfanylideneimidazolidin-4-one

1-benzyl-3-(3-chloro-4-methoxyphenyl)-2-sulfanylideneimidazolidin-4-one (PubChem CID 70691313) has the molecular formula C17H15ClN2O2S and a molecular weight of 346.84 g/mol. Its IUPAC name is 1-benzyl-3-(3-chloro-4-methoxyphenyl)-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name1-benzyl-3-(3-chloro-4-methoxyphenyl)-2-sulfanylideneimidazolidin-4-one
PubChem CID70691313
Molecular FormulaC17H15ClN2O2S
Molecular Weight346.84 g/mol
Exact Mass346.05
IUPAC Name1-benzyl-3-(3-chloro-4-methoxyphenyl)-2-sulfanylideneimidazolidin-4-one
SMILESCOc1ccc(N2C(=O)CN(Cc3ccccc3)C2=S)cc1Cl
InChIInChI=1S/C17H15ClN2O2S/c1-22-15-8-7-13(9-14(15)18)20-16(21)11-19(17(20)23)10-12-5-3-2-4-6-12/h2-9H,10-11H2,1H3
InChIKeyVSHSFPHRJGTTPB-UHFFFAOYSA-N
XLogP3.48
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.84
LogP ≤ 53.48
H-Bond Donors ≤ 50
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 1-benzyl-3-(3-chloro-4-methoxyphenyl)-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of 1-benzyl-3-(3-chloro-4-methoxyphenyl)-2-sulfanylideneimidazolidin-4-one (CID 70691313) is 1-benzyl-3-(3-chloro-4-methoxyphenyl)-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for 1-benzyl-3-(3-chloro-4-methoxyphenyl)-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for 1-benzyl-3-(3-chloro-4-methoxyphenyl)-2-sulfanylideneimidazolidin-4-one is COc1ccc(N2C(=O)CN(Cc3ccccc3)C2=S)cc1Cl.
What is the InChIKey of 1-benzyl-3-(3-chloro-4-methoxyphenyl)-2-sulfanylideneimidazolidin-4-one?
The InChIKey is VSHSFPHRJGTTPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O2S/c1-22-15-8-7-13(9-14(15)18)20-16(21)11-19(17(20)23)10-12-5-3-2-4-6-12/h2-9H,10-11H2,1H3.
What are the key properties of 1-benzyl-3-(3-chloro-4-methoxyphenyl)-2-sulfanylideneimidazolidin-4-one?
1-benzyl-3-(3-chloro-4-methoxyphenyl)-2-sulfanylideneimidazolidin-4-one has a molecular weight of 346.84 g/mol, XLogP of 3.48, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(3-chloro-4-methoxyphenyl)-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 70691313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).