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

C31H29ClN4O2S — CID 3927018

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

6-(4-chlorophenyl)-N-(4-ethoxyphenyl)-2-(4-methoxyphenyl)-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide (PubChem CID 3927018) has the molecular formula C31H29ClN4O2S and a molecular weight of 557.12 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-N-(4-ethoxyphenyl)-2-(4-methoxyphenyl)-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide.

Molecular Properties

• Compound Name: 6-(4-chlorophenyl)-N-(4-ethoxyphenyl)-2-(4-methoxyphenyl)-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide
• PubChem CID: 3927018
• Molecular Formula: C31H29ClN4O2S
• Molecular Weight: 557.12 g/mol
• Exact Mass: 556.17
• IUPAC Name: 6-(4-chlorophenyl)-N-(4-ethoxyphenyl)-2-(4-methoxyphenyl)-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide
• SMILES: CCOc1ccc(NC(=S)c2c(-c3ccc(Cl)cc3)c3c4n(c(-c5ccc(OC)cc5)nn24)CCCC3)cc1
• InChI: InChI=1S/C31H29ClN4O2S/c1-3-38-25-17-13-23(14-18-25)33-30(39)28-27(20-7-11-22(32)12-8-20)26-6-4-5-19-35-29(34-36(28)31(26)35)21-9-15-24(37-2)16-10-21/h7-18H,3-6,19H2,1-2H3,(H,33,39)
• InChIKey: UOWCOWFVWSFHOC-UHFFFAOYSA-N
• XLogP: 7.65
• TPSA: 52.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.12
LogP ≤ 5	7.65
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-chlorophenyl)-N-(4-ethoxyphenyl)-2-(4-methoxyphenyl)-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide?

The IUPAC name of 6-(4-chlorophenyl)-N-(4-ethoxyphenyl)-2-(4-methoxyphenyl)-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide (CID 3927018) is 6-(4-chlorophenyl)-N-(4-ethoxyphenyl)-2-(4-methoxyphenyl)-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-chlorophenyl)-N-(4-ethoxyphenyl)-2-(4-methoxyphenyl)-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide?

The canonical SMILES for 6-(4-chlorophenyl)-N-(4-ethoxyphenyl)-2-(4-methoxyphenyl)-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide is CCOc1ccc(NC(=S)c2c(-c3ccc(Cl)cc3)c3c4n(c(-c5ccc(OC)cc5)nn24)CCCC3)cc1.

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

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

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

6-(4-chlorophenyl)-N-(4-ethoxyphenyl)-2-(4-methoxyphenyl)-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 7.65, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-chlorophenyl)-N-(4-ethoxyphenyl)-2-(4-methoxyphenyl)-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide is sourced from PubChem (CID 3927018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).