6-(4-fluorophenyl)-N-hexyl-2-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide

C33H41FN4OS — CID 2345554

About 6-(4-fluorophenyl)-N-hexyl-2-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide

6-(4-fluorophenyl)-N-hexyl-2-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide (PubChem CID 2345554) has the molecular formula C33H41FN4OS and a molecular weight of 560.78 g/mol. Its IUPAC name is 6-(4-fluorophenyl)-N-hexyl-2-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide.

Molecular Properties

• Compound Name: 6-(4-fluorophenyl)-N-hexyl-2-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide
• PubChem CID: 2345554
• Molecular Formula: C33H41FN4OS
• Molecular Weight: 560.78 g/mol
• Exact Mass: 560.30
• IUPAC Name: 6-(4-fluorophenyl)-N-hexyl-2-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide
• SMILES: CCCCCCNC(=S)c1c(-c2ccc(F)cc2)c2c3n(c(COc4cc(C)ccc4C(C)C)nn13)CCCC2
• InChI: InChI=1S/C33H41FN4OS/c1-5-6-7-9-18-35-32(40)31-30(24-13-15-25(34)16-14-24)27-11-8-10-19-37-29(36-38(31)33(27)37)21-39-28-20-23(4)12-17-26(28)22(2)3/h12-17,20,22H,5-11,18-19,21H2,1-4H3,(H,35,40)
• InChIKey: SURDLGJIVZRWMJ-UHFFFAOYSA-N
• XLogP: 8.13
• TPSA: 43.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.78
LogP ≤ 5	8.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(4-fluorophenyl)-N-hexyl-2-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide?

The IUPAC name of 6-(4-fluorophenyl)-N-hexyl-2-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide (CID 2345554) is 6-(4-fluorophenyl)-N-hexyl-2-[(5-methyl-2-propan-2-ylphenoxy)methyl]-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-fluorophenyl)-N-hexyl-2-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide?

The canonical SMILES for 6-(4-fluorophenyl)-N-hexyl-2-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide is CCCCCCNC(=S)c1c(-c2ccc(F)cc2)c2c3n(c(COc4cc(C)ccc4C(C)C)nn13)CCCC2.

What is the InChIKey of 6-(4-fluorophenyl)-N-hexyl-2-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide?

The InChIKey is SURDLGJIVZRWMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41FN4OS/c1-5-6-7-9-18-35-32(40)31-30(24-13-15-25(34)16-14-24)27-11-8-10-19-37-29(36-38(31)33(27)37)21-39-28-20-23(4)12-17-26(28)22(2)3/h12-17,20,22H,5-11,18-19,21H2,1-4H3,(H,35,40).

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

6-(4-fluorophenyl)-N-hexyl-2-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide has a molecular weight of 560.78 g/mol, XLogP of 8.13, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-fluorophenyl)-N-hexyl-2-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide is sourced from PubChem (CID 2345554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).