1-[3-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]propyl]-1-[(2,3-dichlorophenyl)methyl]-3-(4-methoxyphenyl)thiourea

C29H27Cl2N5OS — CID 139942729

About 1-[3-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]propyl]-1-[(2,3-dichlorophenyl)methyl]-3-(4-methoxyphenyl)thiourea

1-[3-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]propyl]-1-[(2,3-dichlorophenyl)methyl]-3-(4-methoxyphenyl)thiourea (PubChem CID 139942729) has the molecular formula C29H27Cl2N5OS and a molecular weight of 564.54 g/mol. Its IUPAC name is 1-[3-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]propyl]-1-[(2,3-dichlorophenyl)methyl]-3-(4-methoxyphenyl)thiourea.

Molecular Properties

• Compound Name: 1-[3-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]propyl]-1-[(2,3-dichlorophenyl)methyl]-3-(4-methoxyphenyl)thiourea
• PubChem CID: 139942729
• Molecular Formula: C29H27Cl2N5OS
• Molecular Weight: 564.54 g/mol
• Exact Mass: 563.13
• IUPAC Name: 1-[3-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]propyl]-1-[(2,3-dichlorophenyl)methyl]-3-(4-methoxyphenyl)thiourea
• SMILES: COc1ccc(NC(=S)N(CCCc2cncn2Cc2ccc(C#N)cc2)Cc2cccc(Cl)c2Cl)cc1
• InChI: InChI=1S/C29H27Cl2N5OS/c1-37-26-13-11-24(12-14-26)34-29(38)35(19-23-4-2-6-27(30)28(23)31)15-3-5-25-17-33-20-36(25)18-22-9-7-21(16-32)8-10-22/h2,4,6-14,17,20H,3,5,15,18-19H2,1H3,(H,34,38)
• InChIKey: BAYFUFJFMDBYEZ-UHFFFAOYSA-N
• XLogP: 6.95
• TPSA: 66.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.54
LogP ≤ 5	6.95
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-[3-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]propyl]-1-[(2,3-dichlorophenyl)methyl]-3-(4-methoxyphenyl)thiourea?

The IUPAC name of 1-[3-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]propyl]-1-[(2,3-dichlorophenyl)methyl]-3-(4-methoxyphenyl)thiourea (CID 139942729) is 1-[3-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]propyl]-1-[(2,3-dichlorophenyl)methyl]-3-(4-methoxyphenyl)thiourea.

What is the SMILES notation for 1-[3-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]propyl]-1-[(2,3-dichlorophenyl)methyl]-3-(4-methoxyphenyl)thiourea?

The canonical SMILES for 1-[3-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]propyl]-1-[(2,3-dichlorophenyl)methyl]-3-(4-methoxyphenyl)thiourea is COc1ccc(NC(=S)N(CCCc2cncn2Cc2ccc(C#N)cc2)Cc2cccc(Cl)c2Cl)cc1.

What is the InChIKey of 1-[3-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]propyl]-1-[(2,3-dichlorophenyl)methyl]-3-(4-methoxyphenyl)thiourea?

The InChIKey is BAYFUFJFMDBYEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27Cl2N5OS/c1-37-26-13-11-24(12-14-26)34-29(38)35(19-23-4-2-6-27(30)28(23)31)15-3-5-25-17-33-20-36(25)18-22-9-7-21(16-32)8-10-22/h2,4,6-14,17,20H,3,5,15,18-19H2,1H3,(H,34,38).

What are the key properties of 1-[3-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]propyl]-1-[(2,3-dichlorophenyl)methyl]-3-(4-methoxyphenyl)thiourea?

1-[3-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]propyl]-1-[(2,3-dichlorophenyl)methyl]-3-(4-methoxyphenyl)thiourea has a molecular weight of 564.54 g/mol, XLogP of 6.95, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]propyl]-1-[(2,3-dichlorophenyl)methyl]-3-(4-methoxyphenyl)thiourea is sourced from PubChem (CID 139942729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).