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

C27H24Cl2N6OS — CID 139942659

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

1-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-[(2,3-dichlorophenyl)methyl]-3-(6-methoxy-3-pyridinyl)thiourea (PubChem CID 139942659) has the molecular formula C27H24Cl2N6OS and a molecular weight of 551.50 g/mol. Its IUPAC name is 1-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-[(2,3-dichlorophenyl)methyl]-3-(6-methoxy-3-pyridinyl)thiourea.

Molecular Properties

• Compound Name: 1-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-[(2,3-dichlorophenyl)methyl]-3-(6-methoxy-3-pyridinyl)thiourea
• PubChem CID: 139942659
• Molecular Formula: C27H24Cl2N6OS
• Molecular Weight: 551.50 g/mol
• Exact Mass: 550.11
• IUPAC Name: 1-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-[(2,3-dichlorophenyl)methyl]-3-(6-methoxy-3-pyridinyl)thiourea
• SMILES: COc1ccc(NC(=S)N(CCc2cncn2Cc2ccc(C#N)cc2)Cc2cccc(Cl)c2Cl)cn1
• InChI: InChI=1S/C27H24Cl2N6OS/c1-36-25-10-9-22(14-32-25)33-27(37)34(17-21-3-2-4-24(28)26(21)29)12-11-23-15-31-18-35(23)16-20-7-5-19(13-30)6-8-20/h2-10,14-15,18H,11-12,16-17H2,1H3,(H,33,37)
• InChIKey: JVCUOBQLBHOPST-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 79.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.50
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-[(2,3-dichlorophenyl)methyl]-3-(6-methoxy-3-pyridinyl)thiourea (CID 139942659) is 1-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-[(2,3-dichlorophenyl)methyl]-3-(6-methoxy-3-pyridinyl)thiourea.

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

The canonical SMILES for 1-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-[(2,3-dichlorophenyl)methyl]-3-(6-methoxy-3-pyridinyl)thiourea is COc1ccc(NC(=S)N(CCc2cncn2Cc2ccc(C#N)cc2)Cc2cccc(Cl)c2Cl)cn1.

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

The InChIKey is JVCUOBQLBHOPST-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24Cl2N6OS/c1-36-25-10-9-22(14-32-25)33-27(37)34(17-21-3-2-4-24(28)26(21)29)12-11-23-15-31-18-35(23)16-20-7-5-19(13-30)6-8-20/h2-10,14-15,18H,11-12,16-17H2,1H3,(H,33,37).

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

1-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-[(2,3-dichlorophenyl)methyl]-3-(6-methoxy-3-pyridinyl)thiourea has a molecular weight of 551.50 g/mol, XLogP of 5.96, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-[(2,3-dichlorophenyl)methyl]-3-(6-methoxy-3-pyridinyl)thiourea is sourced from PubChem (CID 139942659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).