1-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-(1H-indol-3-ylmethyl)-3-(4-methoxyphenyl)thiourea

C30H28N6OS — CID 139942688

About 1-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-(1H-indol-3-ylmethyl)-3-(4-methoxyphenyl)thiourea

1-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-(1H-indol-3-ylmethyl)-3-(4-methoxyphenyl)thiourea (PubChem CID 139942688) has the molecular formula C30H28N6OS and a molecular weight of 520.66 g/mol. Its IUPAC name is 1-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-(1H-indol-3-ylmethyl)-3-(4-methoxyphenyl)thiourea.

Molecular Properties

• Compound Name: 1-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-(1H-indol-3-ylmethyl)-3-(4-methoxyphenyl)thiourea
• PubChem CID: 139942688
• Molecular Formula: C30H28N6OS
• Molecular Weight: 520.66 g/mol
• Exact Mass: 520.20
• IUPAC Name: 1-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-(1H-indol-3-ylmethyl)-3-(4-methoxyphenyl)thiourea
• SMILES: COc1ccc(NC(=S)N(CCc2cncn2Cc2ccc(C#N)cc2)Cc2c[nH]c3ccccc23)cc1
• InChI: InChI=1S/C30H28N6OS/c1-37-27-12-10-25(11-13-27)34-30(38)35(20-24-17-33-29-5-3-2-4-28(24)29)15-14-26-18-32-21-36(26)19-23-8-6-22(16-31)7-9-23/h2-13,17-18,21,33H,14-15,19-20H2,1H3,(H,34,38)
• InChIKey: SGKFXFCAQDUMMA-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 81.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.66
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	2
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-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-(1H-indol-3-ylmethyl)-3-(4-methoxyphenyl)thiourea?

The IUPAC name of 1-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-(1H-indol-3-ylmethyl)-3-(4-methoxyphenyl)thiourea (CID 139942688) is 1-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-(1H-indol-3-ylmethyl)-3-(4-methoxyphenyl)thiourea.

What is the SMILES notation for 1-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-(1H-indol-3-ylmethyl)-3-(4-methoxyphenyl)thiourea?

The canonical SMILES for 1-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-(1H-indol-3-ylmethyl)-3-(4-methoxyphenyl)thiourea is COc1ccc(NC(=S)N(CCc2cncn2Cc2ccc(C#N)cc2)Cc2c[nH]c3ccccc23)cc1.

What is the InChIKey of 1-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-(1H-indol-3-ylmethyl)-3-(4-methoxyphenyl)thiourea?

The InChIKey is SGKFXFCAQDUMMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N6OS/c1-37-27-12-10-25(11-13-27)34-30(38)35(20-24-17-33-29-5-3-2-4-28(24)29)15-14-26-18-32-21-36(26)19-23-8-6-22(16-31)7-9-23/h2-13,17-18,21,33H,14-15,19-20H2,1H3,(H,34,38).

What are the key properties of 1-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-(1H-indol-3-ylmethyl)-3-(4-methoxyphenyl)thiourea?

1-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-(1H-indol-3-ylmethyl)-3-(4-methoxyphenyl)thiourea has a molecular weight of 520.66 g/mol, XLogP of 5.73, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-(1H-indol-3-ylmethyl)-3-(4-methoxyphenyl)thiourea is sourced from PubChem (CID 139942688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).