2-(4-chlorophenyl)-N-(2,5-dimethoxyphenyl)-6-(4-methylphenyl)-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide

C31H29ClN4O2S — CID 4649262

About 2-(4-chlorophenyl)-N-(2,5-dimethoxyphenyl)-6-(4-methylphenyl)-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide

2-(4-chlorophenyl)-N-(2,5-dimethoxyphenyl)-6-(4-methylphenyl)-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide (PubChem CID 4649262) has the molecular formula C31H29ClN4O2S and a molecular weight of 557.12 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-N-(2,5-dimethoxyphenyl)-6-(4-methylphenyl)-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide.

Molecular Properties

• Compound Name: 2-(4-chlorophenyl)-N-(2,5-dimethoxyphenyl)-6-(4-methylphenyl)-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide
• PubChem CID: 4649262
• Molecular Formula: C31H29ClN4O2S
• Molecular Weight: 557.12 g/mol
• Exact Mass: 556.17
• IUPAC Name: 2-(4-chlorophenyl)-N-(2,5-dimethoxyphenyl)-6-(4-methylphenyl)-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide
• SMILES: COc1ccc(OC)c(NC(=S)c2c(-c3ccc(C)cc3)c3c4n(c(-c5ccc(Cl)cc5)nn24)CCCC3)c1
• InChI: InChI=1S/C31H29ClN4O2S/c1-19-7-9-20(10-8-19)27-24-6-4-5-17-35-29(21-11-13-22(32)14-12-21)34-36(31(24)35)28(27)30(39)33-25-18-23(37-2)15-16-26(25)38-3/h7-16,18H,4-6,17H2,1-3H3,(H,33,39)
• InChIKey: ZXLASLFEGYFRDC-UHFFFAOYSA-N
• XLogP: 7.57
• TPSA: 52.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.12
LogP ≤ 5	7.57
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 2-(4-chlorophenyl)-N-(2,5-dimethoxyphenyl)-6-(4-methylphenyl)-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide?

The IUPAC name of 2-(4-chlorophenyl)-N-(2,5-dimethoxyphenyl)-6-(4-methylphenyl)-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide (CID 4649262) is 2-(4-chlorophenyl)-N-(2,5-dimethoxyphenyl)-6-(4-methylphenyl)-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide.

What is the SMILES notation for 2-(4-chlorophenyl)-N-(2,5-dimethoxyphenyl)-6-(4-methylphenyl)-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide?

The canonical SMILES for 2-(4-chlorophenyl)-N-(2,5-dimethoxyphenyl)-6-(4-methylphenyl)-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide is COc1ccc(OC)c(NC(=S)c2c(-c3ccc(C)cc3)c3c4n(c(-c5ccc(Cl)cc5)nn24)CCCC3)c1.

What is the InChIKey of 2-(4-chlorophenyl)-N-(2,5-dimethoxyphenyl)-6-(4-methylphenyl)-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide?

The InChIKey is ZXLASLFEGYFRDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29ClN4O2S/c1-19-7-9-20(10-8-19)27-24-6-4-5-17-35-29(21-11-13-22(32)14-12-21)34-36(31(24)35)28(27)30(39)33-25-18-23(37-2)15-16-26(25)38-3/h7-16,18H,4-6,17H2,1-3H3,(H,33,39).

What are the key properties of 2-(4-chlorophenyl)-N-(2,5-dimethoxyphenyl)-6-(4-methylphenyl)-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide?

2-(4-chlorophenyl)-N-(2,5-dimethoxyphenyl)-6-(4-methylphenyl)-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide has a molecular weight of 557.12 g/mol, XLogP of 7.57, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-chlorophenyl)-N-(2,5-dimethoxyphenyl)-6-(4-methylphenyl)-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide is sourced from PubChem (CID 4649262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).