1-(2,6-dimethylphenyl)-3-[2-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]cyclohex-2-en-1-yl]ethyl]thiourea

C26H28F3N5OS — CID 155311570

About 1-(2,6-dimethylphenyl)-3-[2-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]cyclohex-2-en-1-yl]ethyl]thiourea

1-(2,6-dimethylphenyl)-3-[2-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]cyclohex-2-en-1-yl]ethyl]thiourea (PubChem CID 155311570) has the molecular formula C26H28F3N5OS and a molecular weight of 515.61 g/mol. Its IUPAC name is 1-(2,6-dimethylphenyl)-3-[2-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]cyclohex-2-en-1-yl]ethyl]thiourea.

Molecular Properties

• Compound Name: 1-(2,6-dimethylphenyl)-3-[2-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]cyclohex-2-en-1-yl]ethyl]thiourea
• PubChem CID: 155311570
• Molecular Formula: C26H28F3N5OS
• Molecular Weight: 515.61 g/mol
• Exact Mass: 515.20
• IUPAC Name: 1-(2,6-dimethylphenyl)-3-[2-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]cyclohex-2-en-1-yl]ethyl]thiourea
• SMILES: Cc1cccc(C)c1NC(=S)NCCC1C=C(c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)CCC1
• InChI: InChI=1S/C26H28F3N5OS/c1-17-5-3-6-18(2)23(17)32-25(36)30-14-13-19-7-4-8-20(15-19)24-31-16-34(33-24)21-9-11-22(12-10-21)35-26(27,28)29/h3,5-6,9-12,15-16,19H,4,7-8,13-14H2,1-2H3,(H2,30,32,36)
• InChIKey: MEDRKGHWAIIZHA-UHFFFAOYSA-N
• XLogP: 6.34
• TPSA: 64.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.61
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dimethylphenyl)-3-[2-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]cyclohex-2-en-1-yl]ethyl]thiourea?

The IUPAC name of 1-(2,6-dimethylphenyl)-3-[2-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]cyclohex-2-en-1-yl]ethyl]thiourea (CID 155311570) is 1-(2,6-dimethylphenyl)-3-[2-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]cyclohex-2-en-1-yl]ethyl]thiourea.

What is the SMILES notation for 1-(2,6-dimethylphenyl)-3-[2-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]cyclohex-2-en-1-yl]ethyl]thiourea?

The canonical SMILES for 1-(2,6-dimethylphenyl)-3-[2-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]cyclohex-2-en-1-yl]ethyl]thiourea is Cc1cccc(C)c1NC(=S)NCCC1C=C(c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)CCC1.

What is the InChIKey of 1-(2,6-dimethylphenyl)-3-[2-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]cyclohex-2-en-1-yl]ethyl]thiourea?

The InChIKey is MEDRKGHWAIIZHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N5OS/c1-17-5-3-6-18(2)23(17)32-25(36)30-14-13-19-7-4-8-20(15-19)24-31-16-34(33-24)21-9-11-22(12-10-21)35-26(27,28)29/h3,5-6,9-12,15-16,19H,4,7-8,13-14H2,1-2H3,(H2,30,32,36).

What are the key properties of 1-(2,6-dimethylphenyl)-3-[2-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]cyclohex-2-en-1-yl]ethyl]thiourea?

1-(2,6-dimethylphenyl)-3-[2-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]cyclohex-2-en-1-yl]ethyl]thiourea has a molecular weight of 515.61 g/mol, XLogP of 6.34, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,6-dimethylphenyl)-3-[2-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]cyclohex-2-en-1-yl]ethyl]thiourea is sourced from PubChem (CID 155311570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).