6-(4-bromophenyl)-N-(2-methylphenyl)-2-phenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide

C30H26BrN3S — CID 45129389

About 6-(4-bromophenyl)-N-(2-methylphenyl)-2-phenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide

6-(4-bromophenyl)-N-(2-methylphenyl)-2-phenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide (PubChem CID 45129389) has the molecular formula C30H26BrN3S and a molecular weight of 540.53 g/mol. Its IUPAC name is 6-(4-bromophenyl)-N-(2-methylphenyl)-2-phenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide.

Molecular Properties

• Compound Name: 6-(4-bromophenyl)-N-(2-methylphenyl)-2-phenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide
• PubChem CID: 45129389
• Molecular Formula: C30H26BrN3S
• Molecular Weight: 540.53 g/mol
• Exact Mass: 539.10
• IUPAC Name: 6-(4-bromophenyl)-N-(2-methylphenyl)-2-phenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide
• SMILES: Cc1ccccc1NC(=S)c1c(-c2ccc(Br)cc2)c2c3n(c(-c4ccccc4)cn13)CCCC2
• InChI: InChI=1S/C30H26BrN3S/c1-20-9-5-6-13-25(20)32-29(35)28-27(22-14-16-23(31)17-15-22)24-12-7-8-18-33-26(19-34(28)30(24)33)21-10-3-2-4-11-21/h2-6,9-11,13-17,19H,7-8,12,18H2,1H3,(H,32,35)
• InChIKey: QDIPDGVLSWUEFB-UHFFFAOYSA-N
• XLogP: 8.27
• TPSA: 21.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.53
LogP ≤ 5	8.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(4-bromophenyl)-N-(2-methylphenyl)-2-phenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide?

The IUPAC name of 6-(4-bromophenyl)-N-(2-methylphenyl)-2-phenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide (CID 45129389) is 6-(4-bromophenyl)-N-(2-methylphenyl)-2-phenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide.

What is the SMILES notation for 6-(4-bromophenyl)-N-(2-methylphenyl)-2-phenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide?

The canonical SMILES for 6-(4-bromophenyl)-N-(2-methylphenyl)-2-phenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide is Cc1ccccc1NC(=S)c1c(-c2ccc(Br)cc2)c2c3n(c(-c4ccccc4)cn13)CCCC2.

What is the InChIKey of 6-(4-bromophenyl)-N-(2-methylphenyl)-2-phenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide?

The InChIKey is QDIPDGVLSWUEFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26BrN3S/c1-20-9-5-6-13-25(20)32-29(35)28-27(22-14-16-23(31)17-15-22)24-12-7-8-18-33-26(19-34(28)30(24)33)21-10-3-2-4-11-21/h2-6,9-11,13-17,19H,7-8,12,18H2,1H3,(H,32,35).

What are the key properties of 6-(4-bromophenyl)-N-(2-methylphenyl)-2-phenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide?

6-(4-bromophenyl)-N-(2-methylphenyl)-2-phenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide has a molecular weight of 540.53 g/mol, XLogP of 8.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-bromophenyl)-N-(2-methylphenyl)-2-phenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide is sourced from PubChem (CID 45129389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).