6-(4-bromophenyl)-2-[(3-chloro-2-methylanilino)methyl]-N-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide

C30H27BrClN5S — CID 45129289

About 6-(4-bromophenyl)-2-[(3-chloro-2-methylanilino)methyl]-N-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide

6-(4-bromophenyl)-2-[(3-chloro-2-methylanilino)methyl]-N-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide (PubChem CID 45129289) has the molecular formula C30H27BrClN5S and a molecular weight of 605.01 g/mol. Its IUPAC name is 6-(4-bromophenyl)-2-[(3-chloro-2-methylanilino)methyl]-N-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide.

Molecular Properties

• Compound Name: 6-(4-bromophenyl)-2-[(3-chloro-2-methylanilino)methyl]-N-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide
• PubChem CID: 45129289
• Molecular Formula: C30H27BrClN5S
• Molecular Weight: 605.01 g/mol
• Exact Mass: 603.09
• IUPAC Name: 6-(4-bromophenyl)-2-[(3-chloro-2-methylanilino)methyl]-N-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide
• SMILES: Cc1c(Cl)cccc1NCc1nn2c(C(=S)Nc3ccccc3)c(-c3ccc(Br)cc3)c3c2n1CCCC3
• InChI: InChI=1S/C30H27BrClN5S/c1-19-24(32)11-7-12-25(19)33-18-26-35-37-28(29(38)34-22-8-3-2-4-9-22)27(20-13-15-21(31)16-14-20)23-10-5-6-17-36(26)30(23)37/h2-4,7-9,11-16,33H,5-6,10,17-18H2,1H3,(H,34,38)
• InChIKey: KEAPXIKNUFKXJI-UHFFFAOYSA-N
• XLogP: 8.26
• TPSA: 46.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.01
LogP ≤ 5	8.26
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 6-(4-bromophenyl)-2-[(3-chloro-2-methylanilino)methyl]-N-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide?

The IUPAC name of 6-(4-bromophenyl)-2-[(3-chloro-2-methylanilino)methyl]-N-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide (CID 45129289) is 6-(4-bromophenyl)-2-[(3-chloro-2-methylanilino)methyl]-N-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide.

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

The canonical SMILES for 6-(4-bromophenyl)-2-[(3-chloro-2-methylanilino)methyl]-N-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide is Cc1c(Cl)cccc1NCc1nn2c(C(=S)Nc3ccccc3)c(-c3ccc(Br)cc3)c3c2n1CCCC3.

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

The InChIKey is KEAPXIKNUFKXJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27BrClN5S/c1-19-24(32)11-7-12-25(19)33-18-26-35-37-28(29(38)34-22-8-3-2-4-9-22)27(20-13-15-21(31)16-14-20)23-10-5-6-17-36(26)30(23)37/h2-4,7-9,11-16,33H,5-6,10,17-18H2,1H3,(H,34,38).

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

6-(4-bromophenyl)-2-[(3-chloro-2-methylanilino)methyl]-N-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide has a molecular weight of 605.01 g/mol, XLogP of 8.26, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-bromophenyl)-2-[(3-chloro-2-methylanilino)methyl]-N-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide is sourced from PubChem (CID 45129289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).