1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-[2-(1H-indol-3-yl)ethyl]-4-oxoquinazolin-6-yl]thiourea

C33H33N7OS — CID 176910405

About 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-[2-(1H-indol-3-yl)ethyl]-4-oxoquinazolin-6-yl]thiourea

1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-[2-(1H-indol-3-yl)ethyl]-4-oxoquinazolin-6-yl]thiourea (PubChem CID 176910405) has the molecular formula C33H33N7OS and a molecular weight of 575.74 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-[2-(1H-indol-3-yl)ethyl]-4-oxoquinazolin-6-yl]thiourea.

Molecular Properties

• Compound Name: 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-[2-(1H-indol-3-yl)ethyl]-4-oxoquinazolin-6-yl]thiourea
• PubChem CID: 176910405
• Molecular Formula: C33H33N7OS
• Molecular Weight: 575.74 g/mol
• Exact Mass: 575.25
• IUPAC Name: 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-[2-(1H-indol-3-yl)ethyl]-4-oxoquinazolin-6-yl]thiourea
• SMILES: Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=S)Nc2ccc3ncn(CCc4c[nH]c5ccccc45)c(=O)c3c2)cc1
• InChI: InChI=1S/C33H33N7OS/c1-21-9-12-24(13-10-21)40-30(18-29(38-40)33(2,3)4)37-32(42)36-23-11-14-28-26(17-23)31(41)39(20-35-28)16-15-22-19-34-27-8-6-5-7-25(22)27/h5-14,17-20,34H,15-16H2,1-4H3,(H2,36,37,42)
• InChIKey: SDVUGDBWNXWCFU-UHFFFAOYSA-N
• XLogP: 6.72
• TPSA: 92.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.74
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	3
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-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-[2-(1H-indol-3-yl)ethyl]-4-oxoquinazolin-6-yl]thiourea?

The IUPAC name of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-[2-(1H-indol-3-yl)ethyl]-4-oxoquinazolin-6-yl]thiourea (CID 176910405) is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-[2-(1H-indol-3-yl)ethyl]-4-oxoquinazolin-6-yl]thiourea.

What is the SMILES notation for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-[2-(1H-indol-3-yl)ethyl]-4-oxoquinazolin-6-yl]thiourea?

The canonical SMILES for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-[2-(1H-indol-3-yl)ethyl]-4-oxoquinazolin-6-yl]thiourea is Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=S)Nc2ccc3ncn(CCc4c[nH]c5ccccc45)c(=O)c3c2)cc1.

What is the InChIKey of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-[2-(1H-indol-3-yl)ethyl]-4-oxoquinazolin-6-yl]thiourea?

The InChIKey is SDVUGDBWNXWCFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N7OS/c1-21-9-12-24(13-10-21)40-30(18-29(38-40)33(2,3)4)37-32(42)36-23-11-14-28-26(17-23)31(41)39(20-35-28)16-15-22-19-34-27-8-6-5-7-25(22)27/h5-14,17-20,34H,15-16H2,1-4H3,(H2,36,37,42).

What are the key properties of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-[2-(1H-indol-3-yl)ethyl]-4-oxoquinazolin-6-yl]thiourea?

1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-[2-(1H-indol-3-yl)ethyl]-4-oxoquinazolin-6-yl]thiourea has a molecular weight of 575.74 g/mol, XLogP of 6.72, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-[2-(1H-indol-3-yl)ethyl]-4-oxoquinazolin-6-yl]thiourea is sourced from PubChem (CID 176910405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).