2-[(4-tert-butylphenoxy)methyl]-6-(4-chlorophenyl)-N-(2-morpholin-4-ylethyl)-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide

C33H40ClN5O2S — CID 5064664

About 2-[(4-tert-butylphenoxy)methyl]-6-(4-chlorophenyl)-N-(2-morpholin-4-ylethyl)-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide

2-[(4-tert-butylphenoxy)methyl]-6-(4-chlorophenyl)-N-(2-morpholin-4-ylethyl)-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide (PubChem CID 5064664) has the molecular formula C33H40ClN5O2S and a molecular weight of 606.24 g/mol. Its IUPAC name is 2-[(4-tert-butylphenoxy)methyl]-6-(4-chlorophenyl)-N-(2-morpholin-4-ylethyl)-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide.

Molecular Properties

• Compound Name: 2-[(4-tert-butylphenoxy)methyl]-6-(4-chlorophenyl)-N-(2-morpholin-4-ylethyl)-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide
• PubChem CID: 5064664
• Molecular Formula: C33H40ClN5O2S
• Molecular Weight: 606.24 g/mol
• Exact Mass: 605.26
• IUPAC Name: 2-[(4-tert-butylphenoxy)methyl]-6-(4-chlorophenyl)-N-(2-morpholin-4-ylethyl)-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide
• SMILES: CC(C)(C)c1ccc(OCc2nn3c(C(=S)NCCN4CCOCC4)c(-c4ccc(Cl)cc4)c4c3n2CCCC4)cc1
• InChI: InChI=1S/C33H40ClN5O2S/c1-33(2,3)24-9-13-26(14-10-24)41-22-28-36-39-30(31(42)35-15-17-37-18-20-40-21-19-37)29(23-7-11-25(34)12-8-23)27-6-4-5-16-38(28)32(27)39/h7-14H,4-6,15-22H2,1-3H3,(H,35,42)
• InChIKey: HFWDGBWIKRMNQN-UHFFFAOYSA-N
• XLogP: 6.27
• TPSA: 55.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.24
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(4-tert-butylphenoxy)methyl]-6-(4-chlorophenyl)-N-(2-morpholin-4-ylethyl)-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide?

The IUPAC name of 2-[(4-tert-butylphenoxy)methyl]-6-(4-chlorophenyl)-N-(2-morpholin-4-ylethyl)-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide (CID 5064664) is 2-[(4-tert-butylphenoxy)methyl]-6-(4-chlorophenyl)-N-(2-morpholin-4-ylethyl)-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-tert-butylphenoxy)methyl]-6-(4-chlorophenyl)-N-(2-morpholin-4-ylethyl)-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide?

The canonical SMILES for 2-[(4-tert-butylphenoxy)methyl]-6-(4-chlorophenyl)-N-(2-morpholin-4-ylethyl)-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide is CC(C)(C)c1ccc(OCc2nn3c(C(=S)NCCN4CCOCC4)c(-c4ccc(Cl)cc4)c4c3n2CCCC4)cc1.

What is the InChIKey of 2-[(4-tert-butylphenoxy)methyl]-6-(4-chlorophenyl)-N-(2-morpholin-4-ylethyl)-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide?

The InChIKey is HFWDGBWIKRMNQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40ClN5O2S/c1-33(2,3)24-9-13-26(14-10-24)41-22-28-36-39-30(31(42)35-15-17-37-18-20-40-21-19-37)29(23-7-11-25(34)12-8-23)27-6-4-5-16-38(28)32(27)39/h7-14H,4-6,15-22H2,1-3H3,(H,35,42).

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

2-[(4-tert-butylphenoxy)methyl]-6-(4-chlorophenyl)-N-(2-morpholin-4-ylethyl)-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide has a molecular weight of 606.24 g/mol, XLogP of 6.27, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-tert-butylphenoxy)methyl]-6-(4-chlorophenyl)-N-(2-morpholin-4-ylethyl)-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide is sourced from PubChem (CID 5064664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).