1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[3-(4-tert-butylbenzoyl)phenyl]thiourea

C27H25BrN4O2S — CID 100761046

About 1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[3-(4-tert-butylbenzoyl)phenyl]thiourea

1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[3-(4-tert-butylbenzoyl)phenyl]thiourea (PubChem CID 100761046) has the molecular formula C27H25BrN4O2S and a molecular weight of 549.49 g/mol. Its IUPAC name is 1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[3-(4-tert-butylbenzoyl)phenyl]thiourea.

Molecular Properties

• Compound Name: 1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[3-(4-tert-butylbenzoyl)phenyl]thiourea
• PubChem CID: 100761046
• Molecular Formula: C27H25BrN4O2S
• Molecular Weight: 549.49 g/mol
• Exact Mass: 548.09
• IUPAC Name: 1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[3-(4-tert-butylbenzoyl)phenyl]thiourea
• SMILES: CC(C)(C)c1ccc(C(=O)c2cccc(NC(=S)NCc3nc(-c4cccc(Br)c4)no3)c2)cc1
• InChI: InChI=1S/C27H25BrN4O2S/c1-27(2,3)20-12-10-17(11-13-20)24(33)18-6-5-9-22(15-18)30-26(35)29-16-23-31-25(32-34-23)19-7-4-8-21(28)14-19/h4-15H,16H2,1-3H3,(H2,29,30,35)
• InChIKey: UQKUNMKHCRFNPF-UHFFFAOYSA-N
• XLogP: 6.51
• TPSA: 80.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.49
LogP ≤ 5	6.51
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-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[3-(4-tert-butylbenzoyl)phenyl]thiourea?

The IUPAC name of 1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[3-(4-tert-butylbenzoyl)phenyl]thiourea (CID 100761046) is 1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[3-(4-tert-butylbenzoyl)phenyl]thiourea.

What is the SMILES notation for 1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[3-(4-tert-butylbenzoyl)phenyl]thiourea?

The canonical SMILES for 1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[3-(4-tert-butylbenzoyl)phenyl]thiourea is CC(C)(C)c1ccc(C(=O)c2cccc(NC(=S)NCc3nc(-c4cccc(Br)c4)no3)c2)cc1.

What is the InChIKey of 1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[3-(4-tert-butylbenzoyl)phenyl]thiourea?

The InChIKey is UQKUNMKHCRFNPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25BrN4O2S/c1-27(2,3)20-12-10-17(11-13-20)24(33)18-6-5-9-22(15-18)30-26(35)29-16-23-31-25(32-34-23)19-7-4-8-21(28)14-19/h4-15H,16H2,1-3H3,(H2,29,30,35).

What are the key properties of 1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[3-(4-tert-butylbenzoyl)phenyl]thiourea?

1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[3-(4-tert-butylbenzoyl)phenyl]thiourea has a molecular weight of 549.49 g/mol, XLogP of 6.51, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[3-(4-tert-butylbenzoyl)phenyl]thiourea is sourced from PubChem (CID 100761046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).