2-(4-bromophenyl)-N-(2,3-dimethylphenyl)-6-phenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide

C31H28BrN3S — CID 45129372

About 2-(4-bromophenyl)-N-(2,3-dimethylphenyl)-6-phenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide

2-(4-bromophenyl)-N-(2,3-dimethylphenyl)-6-phenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide (PubChem CID 45129372) has the molecular formula C31H28BrN3S and a molecular weight of 554.56 g/mol. Its IUPAC name is 2-(4-bromophenyl)-N-(2,3-dimethylphenyl)-6-phenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide.

Molecular Properties

• Compound Name: 2-(4-bromophenyl)-N-(2,3-dimethylphenyl)-6-phenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide
• PubChem CID: 45129372
• Molecular Formula: C31H28BrN3S
• Molecular Weight: 554.56 g/mol
• Exact Mass: 553.12
• IUPAC Name: 2-(4-bromophenyl)-N-(2,3-dimethylphenyl)-6-phenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide
• SMILES: Cc1cccc(NC(=S)c2c(-c3ccccc3)c3c4n(c(-c5ccc(Br)cc5)cn24)CCCC3)c1C
• InChI: InChI=1S/C31H28BrN3S/c1-20-9-8-13-26(21(20)2)33-30(36)29-28(23-10-4-3-5-11-23)25-12-6-7-18-34-27(19-35(29)31(25)34)22-14-16-24(32)17-15-22/h3-5,8-11,13-17,19H,6-7,12,18H2,1-2H3,(H,33,36)
• InChIKey: KCLCBMRJOBRFCM-UHFFFAOYSA-N
• XLogP: 8.58
• TPSA: 21.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.56
LogP ≤ 5	8.58
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 2-(4-bromophenyl)-N-(2,3-dimethylphenyl)-6-phenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide?

The IUPAC name of 2-(4-bromophenyl)-N-(2,3-dimethylphenyl)-6-phenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide (CID 45129372) is 2-(4-bromophenyl)-N-(2,3-dimethylphenyl)-6-phenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide.

What is the SMILES notation for 2-(4-bromophenyl)-N-(2,3-dimethylphenyl)-6-phenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide?

The canonical SMILES for 2-(4-bromophenyl)-N-(2,3-dimethylphenyl)-6-phenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide is Cc1cccc(NC(=S)c2c(-c3ccccc3)c3c4n(c(-c5ccc(Br)cc5)cn24)CCCC3)c1C.

What is the InChIKey of 2-(4-bromophenyl)-N-(2,3-dimethylphenyl)-6-phenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide?

The InChIKey is KCLCBMRJOBRFCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28BrN3S/c1-20-9-8-13-26(21(20)2)33-30(36)29-28(23-10-4-3-5-11-23)25-12-6-7-18-34-27(19-35(29)31(25)34)22-14-16-24(32)17-15-22/h3-5,8-11,13-17,19H,6-7,12,18H2,1-2H3,(H,33,36).

What are the key properties of 2-(4-bromophenyl)-N-(2,3-dimethylphenyl)-6-phenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide?

2-(4-bromophenyl)-N-(2,3-dimethylphenyl)-6-phenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide has a molecular weight of 554.56 g/mol, XLogP of 8.58, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-bromophenyl)-N-(2,3-dimethylphenyl)-6-phenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide is sourced from PubChem (CID 45129372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).