1-(2-methoxy-5-methylphenyl)-3-[(4Z)-5-oxo-2-phenyl-4-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-1-yl]thiourea

C28H28N4O5S — CID 11734170

About 1-(2-methoxy-5-methylphenyl)-3-[(4Z)-5-oxo-2-phenyl-4-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-1-yl]thiourea

1-(2-methoxy-5-methylphenyl)-3-[(4Z)-5-oxo-2-phenyl-4-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-1-yl]thiourea (PubChem CID 11734170) has the molecular formula C28H28N4O5S and a molecular weight of 532.62 g/mol. Its IUPAC name is 1-(2-methoxy-5-methylphenyl)-3-[(4Z)-5-oxo-2-phenyl-4-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-1-yl]thiourea.

Molecular Properties

• Compound Name: 1-(2-methoxy-5-methylphenyl)-3-[(4Z)-5-oxo-2-phenyl-4-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-1-yl]thiourea
• PubChem CID: 11734170
• Molecular Formula: C28H28N4O5S
• Molecular Weight: 532.62 g/mol
• Exact Mass: 532.18
• IUPAC Name: 1-(2-methoxy-5-methylphenyl)-3-[(4Z)-5-oxo-2-phenyl-4-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-1-yl]thiourea
• SMILES: COc1ccc(C)cc1NC(=S)NN1C(=O)/C(=C/c2cc(OC)c(OC)c(OC)c2)N=C1c1ccccc1
• InChI: InChI=1S/C28H28N4O5S/c1-17-11-12-22(34-2)20(13-17)30-28(38)31-32-26(19-9-7-6-8-10-19)29-21(27(32)33)14-18-15-23(35-3)25(37-5)24(16-18)36-4/h6-16H,1-5H3,(H2,30,31,38)/b21-14-
• InChIKey: GRSLMESCILOCDL-STZFKDTASA-N
• XLogP: 4.56
• TPSA: 93.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.62
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxy-5-methylphenyl)-3-[(4Z)-5-oxo-2-phenyl-4-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-1-yl]thiourea?

The IUPAC name of 1-(2-methoxy-5-methylphenyl)-3-[(4Z)-5-oxo-2-phenyl-4-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-1-yl]thiourea (CID 11734170) is 1-(2-methoxy-5-methylphenyl)-3-[(4Z)-5-oxo-2-phenyl-4-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-1-yl]thiourea.

What is the SMILES notation for 1-(2-methoxy-5-methylphenyl)-3-[(4Z)-5-oxo-2-phenyl-4-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-1-yl]thiourea?

The canonical SMILES for 1-(2-methoxy-5-methylphenyl)-3-[(4Z)-5-oxo-2-phenyl-4-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-1-yl]thiourea is COc1ccc(C)cc1NC(=S)NN1C(=O)/C(=C/c2cc(OC)c(OC)c(OC)c2)N=C1c1ccccc1.

What is the InChIKey of 1-(2-methoxy-5-methylphenyl)-3-[(4Z)-5-oxo-2-phenyl-4-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-1-yl]thiourea?

The InChIKey is GRSLMESCILOCDL-STZFKDTASA-N. The full InChI is InChI=1S/C28H28N4O5S/c1-17-11-12-22(34-2)20(13-17)30-28(38)31-32-26(19-9-7-6-8-10-19)29-21(27(32)33)14-18-15-23(35-3)25(37-5)24(16-18)36-4/h6-16H,1-5H3,(H2,30,31,38)/b21-14-.

What are the key properties of 1-(2-methoxy-5-methylphenyl)-3-[(4Z)-5-oxo-2-phenyl-4-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-1-yl]thiourea?

1-(2-methoxy-5-methylphenyl)-3-[(4Z)-5-oxo-2-phenyl-4-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-1-yl]thiourea has a molecular weight of 532.62 g/mol, XLogP of 4.56, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-methoxy-5-methylphenyl)-3-[(4Z)-5-oxo-2-phenyl-4-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-1-yl]thiourea is sourced from PubChem (CID 11734170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).