1-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-phenylthiourea

C22H19Cl2N3O2S — CID 6258926

About 1-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-phenylthiourea

1-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-phenylthiourea (PubChem CID 6258926) has the molecular formula C22H19Cl2N3O2S and a molecular weight of 460.39 g/mol. Its IUPAC name is 1-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-phenylthiourea.

Molecular Properties

• Compound Name: 1-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-phenylthiourea
• PubChem CID: 6258926
• Molecular Formula: C22H19Cl2N3O2S
• Molecular Weight: 460.39 g/mol
• Exact Mass: 459.06
• IUPAC Name: 1-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-phenylthiourea
• SMILES: COc1cc(/C=N\NC(=S)Nc2ccccc2)ccc1OCc1ccc(Cl)cc1Cl
• InChI: InChI=1S/C22H19Cl2N3O2S/c1-28-21-11-15(13-25-27-22(30)26-18-5-3-2-4-6-18)7-10-20(21)29-14-16-8-9-17(23)12-19(16)24/h2-13H,14H2,1H3,(H2,26,27,30)/b25-13-
• InChIKey: PLAKSZFQDNYSDF-MXAYSNPKSA-N
• XLogP: 5.90
• TPSA: 54.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.39
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-phenylthiourea?

The IUPAC name of 1-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-phenylthiourea (CID 6258926) is 1-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-phenylthiourea.

What is the SMILES notation for 1-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-phenylthiourea?

The canonical SMILES for 1-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-phenylthiourea is COc1cc(/C=N\NC(=S)Nc2ccccc2)ccc1OCc1ccc(Cl)cc1Cl.

What is the InChIKey of 1-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-phenylthiourea?

The InChIKey is PLAKSZFQDNYSDF-MXAYSNPKSA-N. The full InChI is InChI=1S/C22H19Cl2N3O2S/c1-28-21-11-15(13-25-27-22(30)26-18-5-3-2-4-6-18)7-10-20(21)29-14-16-8-9-17(23)12-19(16)24/h2-13H,14H2,1H3,(H2,26,27,30)/b25-13-.

What are the key properties of 1-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-phenylthiourea?

1-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-phenylthiourea has a molecular weight of 460.39 g/mol, XLogP of 5.90, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-phenylthiourea is sourced from PubChem (CID 6258926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).