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

C31H27BrCl2N4O2S — CID 44788694

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

6-(4-bromophenyl)-2-[(2,4-dichlorophenoxy)methyl]-N-(4-ethoxyphenyl)-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide (PubChem CID 44788694) has the molecular formula C31H27BrCl2N4O2S and a molecular weight of 670.46 g/mol. Its IUPAC name is 6-(4-bromophenyl)-2-[(2,4-dichlorophenoxy)methyl]-N-(4-ethoxyphenyl)-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-[(2,4-dichlorophenoxy)methyl]-N-(4-ethoxyphenyl)-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide
• PubChem CID: 44788694
• Molecular Formula: C31H27BrCl2N4O2S
• Molecular Weight: 670.46 g/mol
• Exact Mass: 668.04
• IUPAC Name: 6-(4-bromophenyl)-2-[(2,4-dichlorophenoxy)methyl]-N-(4-ethoxyphenyl)-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide
• SMILES: CCOc1ccc(NC(=S)c2c(-c3ccc(Br)cc3)c3c4n(c(COc5ccc(Cl)cc5Cl)nn24)CCCC3)cc1
• InChI: InChI=1S/C31H27BrCl2N4O2S/c1-2-39-23-13-11-22(12-14-23)35-30(41)29-28(19-6-8-20(32)9-7-19)24-5-3-4-16-37-27(36-38(29)31(24)37)18-40-26-15-10-21(33)17-25(26)34/h6-15,17H,2-5,16,18H2,1H3,(H,35,41)
• InChIKey: DDOIGJZRKQSZFC-UHFFFAOYSA-N
• XLogP: 8.97
• TPSA: 52.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.46
LogP ≤ 5	8.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-[(2,4-dichlorophenoxy)methyl]-N-(4-ethoxyphenyl)-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-[(2,4-dichlorophenoxy)methyl]-N-(4-ethoxyphenyl)-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide (CID 44788694) is 6-(4-bromophenyl)-2-[(2,4-dichlorophenoxy)methyl]-N-(4-ethoxyphenyl)-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-[(2,4-dichlorophenoxy)methyl]-N-(4-ethoxyphenyl)-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-[(2,4-dichlorophenoxy)methyl]-N-(4-ethoxyphenyl)-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide is CCOc1ccc(NC(=S)c2c(-c3ccc(Br)cc3)c3c4n(c(COc5ccc(Cl)cc5Cl)nn24)CCCC3)cc1.

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

The InChIKey is DDOIGJZRKQSZFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27BrCl2N4O2S/c1-2-39-23-13-11-22(12-14-23)35-30(41)29-28(19-6-8-20(32)9-7-19)24-5-3-4-16-37-27(36-38(29)31(24)37)18-40-26-15-10-21(33)17-25(26)34/h6-15,17H,2-5,16,18H2,1H3,(H,35,41).

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

6-(4-bromophenyl)-2-[(2,4-dichlorophenoxy)methyl]-N-(4-ethoxyphenyl)-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide has a molecular weight of 670.46 g/mol, XLogP of 8.97, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-bromophenyl)-2-[(2,4-dichlorophenoxy)methyl]-N-(4-ethoxyphenyl)-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide is sourced from PubChem (CID 44788694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).