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

C20H21ClN2O4S — CID 4168029

IUPAC3-(3-chloro-4-methylphenyl)-2-sulfanylidene-1-[(3,4,5-trimethoxyphenyl)methyl]imidazolidin-4-one
SMILESCOc1cc(CN2CC(=O)N(c3ccc(C)c(Cl)c3)C2=S)cc(OC)c1OC
InChIInChI=1S/C20H21ClN2O4S/c1-12-5-6-14(9-15(12)21)23-18(24)11-22(20(23)28)10-13-7-16(25-2)19(27-4)17(8-13)26-3/h5-9H,10-11H2,1-4H3
InChIKeyBLRCTZHKWDHQKY-UHFFFAOYSA-N
MW420.92 g/mol
LogP3.81
Rot. Bonds6

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

3-(3-chloro-4-methylphenyl)-2-sulfanylidene-1-[(3,4,5-trimethoxyphenyl)methyl]imidazolidin-4-one (PubChem CID 4168029) has the molecular formula C20H21ClN2O4S and a molecular weight of 420.92 g/mol. Its IUPAC name is 3-(3-chloro-4-methylphenyl)-2-sulfanylidene-1-[(3,4,5-trimethoxyphenyl)methyl]imidazolidin-4-one.

Molecular Properties

Compound Name3-(3-chloro-4-methylphenyl)-2-sulfanylidene-1-[(3,4,5-trimethoxyphenyl)methyl]imidazolidin-4-one
PubChem CID4168029
Molecular FormulaC20H21ClN2O4S
Molecular Weight420.92 g/mol
Exact Mass420.09
IUPAC Name3-(3-chloro-4-methylphenyl)-2-sulfanylidene-1-[(3,4,5-trimethoxyphenyl)methyl]imidazolidin-4-one
SMILESCOc1cc(CN2CC(=O)N(c3ccc(C)c(Cl)c3)C2=S)cc(OC)c1OC
InChIInChI=1S/C20H21ClN2O4S/c1-12-5-6-14(9-15(12)21)23-18(24)11-22(20(23)28)10-13-7-16(25-2)19(27-4)17(8-13)26-3/h5-9H,10-11H2,1-4H3
InChIKeyBLRCTZHKWDHQKY-UHFFFAOYSA-N
XLogP3.81
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.92
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-(3-chloro-4-methylphenyl)-5-(3,4-dimethoxyphenyl)-1H-imidazole-2-thione
CID 2134298
N-(3-chlorophenyl)-2-[3-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide
CID 2936210
3-(3-Chlorophenyl)-1-(3-methoxypropyl)-1-[(3,4,5-trimethoxyphenyl)methyl]thiourea
CID 2803722
N-(3-chloro-4-methylphenyl)-2-(3,4-dimethoxyphenyl)pyrrolidine-1-carbothioamide
CID 3307845
3-(3-Methoxyphenyl)-2-sulfanylidene-1-[(3,4,5-trimethoxyphenyl)methyl]imidazolidin-4-one
CID 4168023
3-(4-Methoxyphenyl)-2-thioxo-1-(3,4,5-trimethoxybenzyl)imidazolidin-4-one
CID 4168024
3-(4-Methylphenyl)-2-thioxo-1-(3,4,5-trimethoxybenzyl)imidazolidin-4-one
CID 4168025
3-(4-Ethylphenyl)-2-thioxo-1-(3,4,5-trimethoxybenzyl)imidazolidin-4-one
CID 4581170
2-(3-chlorophenyl)-3-(3,4,5-trimethoxyphenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one
CID 5309944
1-(4-Chloro-phenyl)-4-(3,4,5-trimethoxy-phenyl)-1,3-dihydro-imidazol-2-one
CID 44446873
1-(3-Chlorophenyl)-3-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethyl]imidazolidin-2-one
CID 45271753
1-[(2-Chloro-4-fluorophenyl)methyl]-3-(3,4-dimethoxyphenyl)-2-sulfanylideneimidazolidin-4-one
CID 145974141

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-methylphenyl)-2-sulfanylidene-1-[(3,4,5-trimethoxyphenyl)methyl]imidazolidin-4-one?
The IUPAC name of 3-(3-chloro-4-methylphenyl)-2-sulfanylidene-1-[(3,4,5-trimethoxyphenyl)methyl]imidazolidin-4-one (CID 4168029) is 3-(3-chloro-4-methylphenyl)-2-sulfanylidene-1-[(3,4,5-trimethoxyphenyl)methyl]imidazolidin-4-one.
What is the SMILES notation for 3-(3-chloro-4-methylphenyl)-2-sulfanylidene-1-[(3,4,5-trimethoxyphenyl)methyl]imidazolidin-4-one?
The canonical SMILES for 3-(3-chloro-4-methylphenyl)-2-sulfanylidene-1-[(3,4,5-trimethoxyphenyl)methyl]imidazolidin-4-one is COc1cc(CN2CC(=O)N(c3ccc(C)c(Cl)c3)C2=S)cc(OC)c1OC.
What is the InChIKey of 3-(3-chloro-4-methylphenyl)-2-sulfanylidene-1-[(3,4,5-trimethoxyphenyl)methyl]imidazolidin-4-one?
The InChIKey is BLRCTZHKWDHQKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O4S/c1-12-5-6-14(9-15(12)21)23-18(24)11-22(20(23)28)10-13-7-16(25-2)19(27-4)17(8-13)26-3/h5-9H,10-11H2,1-4H3.
What are the key properties of 3-(3-chloro-4-methylphenyl)-2-sulfanylidene-1-[(3,4,5-trimethoxyphenyl)methyl]imidazolidin-4-one?
3-(3-chloro-4-methylphenyl)-2-sulfanylidene-1-[(3,4,5-trimethoxyphenyl)methyl]imidazolidin-4-one has a molecular weight of 420.92 g/mol, XLogP of 3.81, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-methylphenyl)-2-sulfanylidene-1-[(3,4,5-trimethoxyphenyl)methyl]imidazolidin-4-one is sourced from PubChem (CID 4168029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).