1-(2-cyclopropylphenyl)-1-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea

C26H21F3N6OS — CID 88851447

About 1-(2-cyclopropylphenyl)-1-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea

1-(2-cyclopropylphenyl)-1-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea (PubChem CID 88851447) has the molecular formula C26H21F3N6OS and a molecular weight of 522.56 g/mol. Its IUPAC name is 1-(2-cyclopropylphenyl)-1-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea.

Molecular Properties

• Compound Name: 1-(2-cyclopropylphenyl)-1-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea
• PubChem CID: 88851447
• Molecular Formula: C26H21F3N6OS
• Molecular Weight: 522.56 g/mol
• Exact Mass: 522.14
• IUPAC Name: 1-(2-cyclopropylphenyl)-1-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea
• SMILES: NC(=S)N(/N=C/c1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1)c1ccccc1C1CC1
• InChI: InChI=1S/C26H21F3N6OS/c27-26(28,29)36-21-13-11-20(12-14-21)34-16-31-24(33-34)19-7-5-17(6-8-19)15-32-35(25(30)37)23-4-2-1-3-22(23)18-9-10-18/h1-8,11-16,18H,9-10H2,(H2,30,37)/b32-15+
• InChIKey: PYXMEZDDUAJZSV-VWJSQJICSA-N
• XLogP: 5.79
• TPSA: 81.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.56
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyclopropylphenyl)-1-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea?

The IUPAC name of 1-(2-cyclopropylphenyl)-1-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea (CID 88851447) is 1-(2-cyclopropylphenyl)-1-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea.

What is the SMILES notation for 1-(2-cyclopropylphenyl)-1-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea?

The canonical SMILES for 1-(2-cyclopropylphenyl)-1-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea is NC(=S)N(/N=C/c1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1)c1ccccc1C1CC1.

What is the InChIKey of 1-(2-cyclopropylphenyl)-1-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea?

The InChIKey is PYXMEZDDUAJZSV-VWJSQJICSA-N. The full InChI is InChI=1S/C26H21F3N6OS/c27-26(28,29)36-21-13-11-20(12-14-21)34-16-31-24(33-34)19-7-5-17(6-8-19)15-32-35(25(30)37)23-4-2-1-3-22(23)18-9-10-18/h1-8,11-16,18H,9-10H2,(H2,30,37)/b32-15+.

What are the key properties of 1-(2-cyclopropylphenyl)-1-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea?

1-(2-cyclopropylphenyl)-1-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea has a molecular weight of 522.56 g/mol, XLogP of 5.79, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-cyclopropylphenyl)-1-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea is sourced from PubChem (CID 88851447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).