1-[(2,3-dichlorophenyl)methyl]-3-(6-methoxy-3-pyridinyl)-1-[2-(3-methylimidazol-4-yl)ethyl]thiourea

C20H21Cl2N5OS — CID 139942612

About 1-[(2,3-dichlorophenyl)methyl]-3-(6-methoxy-3-pyridinyl)-1-[2-(3-methylimidazol-4-yl)ethyl]thiourea

1-[(2,3-dichlorophenyl)methyl]-3-(6-methoxy-3-pyridinyl)-1-[2-(3-methylimidazol-4-yl)ethyl]thiourea (PubChem CID 139942612) has the molecular formula C20H21Cl2N5OS and a molecular weight of 450.40 g/mol. Its IUPAC name is 1-[(2,3-dichlorophenyl)methyl]-3-(6-methoxy-3-pyridinyl)-1-[2-(3-methylimidazol-4-yl)ethyl]thiourea.

Molecular Properties

• Compound Name: 1-[(2,3-dichlorophenyl)methyl]-3-(6-methoxy-3-pyridinyl)-1-[2-(3-methylimidazol-4-yl)ethyl]thiourea
• PubChem CID: 139942612
• Molecular Formula: C20H21Cl2N5OS
• Molecular Weight: 450.40 g/mol
• Exact Mass: 449.08
• IUPAC Name: 1-[(2,3-dichlorophenyl)methyl]-3-(6-methoxy-3-pyridinyl)-1-[2-(3-methylimidazol-4-yl)ethyl]thiourea
• SMILES: COc1ccc(NC(=S)N(CCc2cncn2C)Cc2cccc(Cl)c2Cl)cn1
• InChI: InChI=1S/C20H21Cl2N5OS/c1-26-13-23-11-16(26)8-9-27(12-14-4-3-5-17(21)19(14)22)20(29)25-15-6-7-18(28-2)24-10-15/h3-7,10-11,13H,8-9,12H2,1-2H3,(H,25,29)
• InChIKey: TXBCAFSEYBWPCF-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 55.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.40
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2,3-dichlorophenyl)methyl]-3-(6-methoxy-3-pyridinyl)-1-[2-(3-methylimidazol-4-yl)ethyl]thiourea?

The IUPAC name of 1-[(2,3-dichlorophenyl)methyl]-3-(6-methoxy-3-pyridinyl)-1-[2-(3-methylimidazol-4-yl)ethyl]thiourea (CID 139942612) is 1-[(2,3-dichlorophenyl)methyl]-3-(6-methoxy-3-pyridinyl)-1-[2-(3-methylimidazol-4-yl)ethyl]thiourea.

What is the SMILES notation for 1-[(2,3-dichlorophenyl)methyl]-3-(6-methoxy-3-pyridinyl)-1-[2-(3-methylimidazol-4-yl)ethyl]thiourea?

The canonical SMILES for 1-[(2,3-dichlorophenyl)methyl]-3-(6-methoxy-3-pyridinyl)-1-[2-(3-methylimidazol-4-yl)ethyl]thiourea is COc1ccc(NC(=S)N(CCc2cncn2C)Cc2cccc(Cl)c2Cl)cn1.

What is the InChIKey of 1-[(2,3-dichlorophenyl)methyl]-3-(6-methoxy-3-pyridinyl)-1-[2-(3-methylimidazol-4-yl)ethyl]thiourea?

The InChIKey is TXBCAFSEYBWPCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl2N5OS/c1-26-13-23-11-16(26)8-9-27(12-14-4-3-5-17(21)19(14)22)20(29)25-15-6-7-18(28-2)24-10-15/h3-7,10-11,13H,8-9,12H2,1-2H3,(H,25,29).

What are the key properties of 1-[(2,3-dichlorophenyl)methyl]-3-(6-methoxy-3-pyridinyl)-1-[2-(3-methylimidazol-4-yl)ethyl]thiourea?

1-[(2,3-dichlorophenyl)methyl]-3-(6-methoxy-3-pyridinyl)-1-[2-(3-methylimidazol-4-yl)ethyl]thiourea has a molecular weight of 450.40 g/mol, XLogP of 4.57, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2,3-dichlorophenyl)methyl]-3-(6-methoxy-3-pyridinyl)-1-[2-(3-methylimidazol-4-yl)ethyl]thiourea is sourced from PubChem (CID 139942612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).