3-(4-methylphenyl)-2-sulfanylidene-1-[(3,4,5-trimethoxyphenyl)methyl]imidazolidin-4-one

C20H22N2O4S — CID 4168025

IUPAC3-(4-methylphenyl)-2-sulfanylidene-1-[(3,4,5-trimethoxyphenyl)methyl]imidazolidin-4-one
SMILESCOc1cc(CN2CC(=O)N(c3ccc(C)cc3)C2=S)cc(OC)c1OC
InChIInChI=1S/C20H22N2O4S/c1-13-5-7-15(8-6-13)22-18(23)12-21(20(22)27)11-14-9-16(24-2)19(26-4)17(10-14)25-3/h5-10H,11-12H2,1-4H3
InChIKeyYVHHBUDMSIKEBT-UHFFFAOYSA-N
MW386.47 g/mol
LogP3.15
Rot. Bonds6

About 3-(4-methylphenyl)-2-sulfanylidene-1-[(3,4,5-trimethoxyphenyl)methyl]imidazolidin-4-one

3-(4-methylphenyl)-2-sulfanylidene-1-[(3,4,5-trimethoxyphenyl)methyl]imidazolidin-4-one (PubChem CID 4168025) has the molecular formula C20H22N2O4S and a molecular weight of 386.47 g/mol. Its IUPAC name is 3-(4-methylphenyl)-2-sulfanylidene-1-[(3,4,5-trimethoxyphenyl)methyl]imidazolidin-4-one.

Molecular Properties

Compound Name3-(4-methylphenyl)-2-sulfanylidene-1-[(3,4,5-trimethoxyphenyl)methyl]imidazolidin-4-one
PubChem CID4168025
Molecular FormulaC20H22N2O4S
Molecular Weight386.47 g/mol
Exact Mass386.13
IUPAC Name3-(4-methylphenyl)-2-sulfanylidene-1-[(3,4,5-trimethoxyphenyl)methyl]imidazolidin-4-one
SMILESCOc1cc(CN2CC(=O)N(c3ccc(C)cc3)C2=S)cc(OC)c1OC
InChIInChI=1S/C20H22N2O4S/c1-13-5-7-15(8-6-13)22-18(23)12-21(20(22)27)11-14-9-16(24-2)19(26-4)17(10-14)25-3/h5-10H,11-12H2,1-4H3
InChIKeyYVHHBUDMSIKEBT-UHFFFAOYSA-N
XLogP3.15
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 3-(4-methylphenyl)-2-sulfanylidene-1-[(3,4,5-trimethoxyphenyl)methyl]imidazolidin-4-one?
The IUPAC name of 3-(4-methylphenyl)-2-sulfanylidene-1-[(3,4,5-trimethoxyphenyl)methyl]imidazolidin-4-one (CID 4168025) is 3-(4-methylphenyl)-2-sulfanylidene-1-[(3,4,5-trimethoxyphenyl)methyl]imidazolidin-4-one.
What is the SMILES notation for 3-(4-methylphenyl)-2-sulfanylidene-1-[(3,4,5-trimethoxyphenyl)methyl]imidazolidin-4-one?
The canonical SMILES for 3-(4-methylphenyl)-2-sulfanylidene-1-[(3,4,5-trimethoxyphenyl)methyl]imidazolidin-4-one is COc1cc(CN2CC(=O)N(c3ccc(C)cc3)C2=S)cc(OC)c1OC.
What is the InChIKey of 3-(4-methylphenyl)-2-sulfanylidene-1-[(3,4,5-trimethoxyphenyl)methyl]imidazolidin-4-one?
The InChIKey is YVHHBUDMSIKEBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4S/c1-13-5-7-15(8-6-13)22-18(23)12-21(20(22)27)11-14-9-16(24-2)19(26-4)17(10-14)25-3/h5-10H,11-12H2,1-4H3.
What are the key properties of 3-(4-methylphenyl)-2-sulfanylidene-1-[(3,4,5-trimethoxyphenyl)methyl]imidazolidin-4-one?
3-(4-methylphenyl)-2-sulfanylidene-1-[(3,4,5-trimethoxyphenyl)methyl]imidazolidin-4-one has a molecular weight of 386.47 g/mol, XLogP of 3.15, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-2-sulfanylidene-1-[(3,4,5-trimethoxyphenyl)methyl]imidazolidin-4-one is sourced from PubChem (CID 4168025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).