N-(2-diazenyl-2-iminoethyl)-5-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]sulfanyl-2-methylpropyl]thiophene-2-carboxamide

C26H27F3N4OS2 — CID 89088384

About N-(2-diazenyl-2-iminoethyl)-5-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]sulfanyl-2-methylpropyl]thiophene-2-carboxamide

N-(2-diazenyl-2-iminoethyl)-5-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]sulfanyl-2-methylpropyl]thiophene-2-carboxamide (PubChem CID 89088384) has the molecular formula C26H27F3N4OS2 and a molecular weight of 532.66 g/mol. Its IUPAC name is N-(2-diazenyl-2-iminoethyl)-5-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]sulfanyl-2-methylpropyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-(2-diazenyl-2-iminoethyl)-5-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]sulfanyl-2-methylpropyl]thiophene-2-carboxamide
• PubChem CID: 89088384
• Molecular Formula: C26H27F3N4OS2
• Molecular Weight: 532.66 g/mol
• Exact Mass: 532.16
• IUPAC Name: N-(2-diazenyl-2-iminoethyl)-5-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]sulfanyl-2-methylpropyl]thiophene-2-carboxamide
• SMILES: [H]/N=C(CNC(=O)c1ccc(C(Sc2cc(C)c(-c3ccc(C(F)(F)F)cc3)c(C)c2)C(C)C)s1)\N=N\[H]
• InChI: InChI=1S/C26H27F3N4OS2/c1-14(2)24(20-9-10-21(36-20)25(34)32-13-22(30)33-31)35-19-11-15(3)23(16(4)12-19)17-5-7-18(8-6-17)26(27,28)29/h5-12,14,24,30-31H,13H2,1-4H3,(H,32,34)/b30-22-,33-31+
• InChIKey: RCIVDRWBWGTPIP-IJTKJODBSA-N
• XLogP: 8.28
• TPSA: 89.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.66
LogP ≤ 5	8.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2-diazenyl-2-iminoethyl)-5-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]sulfanyl-2-methylpropyl]thiophene-2-carboxamide?

The IUPAC name of N-(2-diazenyl-2-iminoethyl)-5-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]sulfanyl-2-methylpropyl]thiophene-2-carboxamide (CID 89088384) is N-(2-diazenyl-2-iminoethyl)-5-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]sulfanyl-2-methylpropyl]thiophene-2-carboxamide.

What is the SMILES notation for N-(2-diazenyl-2-iminoethyl)-5-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]sulfanyl-2-methylpropyl]thiophene-2-carboxamide?

The canonical SMILES for N-(2-diazenyl-2-iminoethyl)-5-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]sulfanyl-2-methylpropyl]thiophene-2-carboxamide is [H]/N=C(CNC(=O)c1ccc(C(Sc2cc(C)c(-c3ccc(C(F)(F)F)cc3)c(C)c2)C(C)C)s1)\N=N\[H].

What is the InChIKey of N-(2-diazenyl-2-iminoethyl)-5-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]sulfanyl-2-methylpropyl]thiophene-2-carboxamide?

The InChIKey is RCIVDRWBWGTPIP-IJTKJODBSA-N. The full InChI is InChI=1S/C26H27F3N4OS2/c1-14(2)24(20-9-10-21(36-20)25(34)32-13-22(30)33-31)35-19-11-15(3)23(16(4)12-19)17-5-7-18(8-6-17)26(27,28)29/h5-12,14,24,30-31H,13H2,1-4H3,(H,32,34)/b30-22-,33-31+.

What are the key properties of N-(2-diazenyl-2-iminoethyl)-5-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]sulfanyl-2-methylpropyl]thiophene-2-carboxamide?

N-(2-diazenyl-2-iminoethyl)-5-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]sulfanyl-2-methylpropyl]thiophene-2-carboxamide has a molecular weight of 532.66 g/mol, XLogP of 8.28, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-diazenyl-2-iminoethyl)-5-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]sulfanyl-2-methylpropyl]thiophene-2-carboxamide is sourced from PubChem (CID 89088384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).