1-[3-(4-tert-butylbenzoyl)phenyl]-3-[3-(4-propan-2-ylphenyl)propyl]thiourea

C30H36N2OS — CID 100756802

About 1-[3-(4-tert-butylbenzoyl)phenyl]-3-[3-(4-propan-2-ylphenyl)propyl]thiourea

1-[3-(4-tert-butylbenzoyl)phenyl]-3-[3-(4-propan-2-ylphenyl)propyl]thiourea (PubChem CID 100756802) has the molecular formula C30H36N2OS and a molecular weight of 472.70 g/mol. Its IUPAC name is 1-[3-(4-tert-butylbenzoyl)phenyl]-3-[3-(4-propan-2-ylphenyl)propyl]thiourea.

Molecular Properties

• Compound Name: 1-[3-(4-tert-butylbenzoyl)phenyl]-3-[3-(4-propan-2-ylphenyl)propyl]thiourea
• PubChem CID: 100756802
• Molecular Formula: C30H36N2OS
• Molecular Weight: 472.70 g/mol
• Exact Mass: 472.25
• IUPAC Name: 1-[3-(4-tert-butylbenzoyl)phenyl]-3-[3-(4-propan-2-ylphenyl)propyl]thiourea
• SMILES: CC(C)c1ccc(CCCNC(=S)Nc2cccc(C(=O)c3ccc(C(C)(C)C)cc3)c2)cc1
• InChI: InChI=1S/C30H36N2OS/c1-21(2)23-13-11-22(12-14-23)8-7-19-31-29(34)32-27-10-6-9-25(20-27)28(33)24-15-17-26(18-16-24)30(3,4)5/h6,9-18,20-21H,7-8,19H2,1-5H3,(H2,31,32,34)
• InChIKey: CHEXPUDRNSXRJJ-UHFFFAOYSA-N
• XLogP: 7.26
• TPSA: 41.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.70
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-tert-butylbenzoyl)phenyl]-3-[3-(4-propan-2-ylphenyl)propyl]thiourea?

The IUPAC name of 1-[3-(4-tert-butylbenzoyl)phenyl]-3-[3-(4-propan-2-ylphenyl)propyl]thiourea (CID 100756802) is 1-[3-(4-tert-butylbenzoyl)phenyl]-3-[3-(4-propan-2-ylphenyl)propyl]thiourea.

What is the SMILES notation for 1-[3-(4-tert-butylbenzoyl)phenyl]-3-[3-(4-propan-2-ylphenyl)propyl]thiourea?

The canonical SMILES for 1-[3-(4-tert-butylbenzoyl)phenyl]-3-[3-(4-propan-2-ylphenyl)propyl]thiourea is CC(C)c1ccc(CCCNC(=S)Nc2cccc(C(=O)c3ccc(C(C)(C)C)cc3)c2)cc1.

What is the InChIKey of 1-[3-(4-tert-butylbenzoyl)phenyl]-3-[3-(4-propan-2-ylphenyl)propyl]thiourea?

The InChIKey is CHEXPUDRNSXRJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N2OS/c1-21(2)23-13-11-22(12-14-23)8-7-19-31-29(34)32-27-10-6-9-25(20-27)28(33)24-15-17-26(18-16-24)30(3,4)5/h6,9-18,20-21H,7-8,19H2,1-5H3,(H2,31,32,34).

What are the key properties of 1-[3-(4-tert-butylbenzoyl)phenyl]-3-[3-(4-propan-2-ylphenyl)propyl]thiourea?

1-[3-(4-tert-butylbenzoyl)phenyl]-3-[3-(4-propan-2-ylphenyl)propyl]thiourea has a molecular weight of 472.70 g/mol, XLogP of 7.26, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(4-tert-butylbenzoyl)phenyl]-3-[3-(4-propan-2-ylphenyl)propyl]thiourea is sourced from PubChem (CID 100756802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).