[4-methyl-2-propan-2-yl-4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclohexa-1,5-dien-1-yl]thiourea

C26H26F3N5OS — CID 150838989

About [4-methyl-2-propan-2-yl-4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclohexa-1,5-dien-1-yl]thiourea

[4-methyl-2-propan-2-yl-4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclohexa-1,5-dien-1-yl]thiourea (PubChem CID 150838989) has the molecular formula C26H26F3N5OS and a molecular weight of 513.59 g/mol. Its IUPAC name is [4-methyl-2-propan-2-yl-4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclohexa-1,5-dien-1-yl]thiourea.

Molecular Properties

• Compound Name: [4-methyl-2-propan-2-yl-4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclohexa-1,5-dien-1-yl]thiourea
• PubChem CID: 150838989
• Molecular Formula: C26H26F3N5OS
• Molecular Weight: 513.59 g/mol
• Exact Mass: 513.18
• IUPAC Name: [4-methyl-2-propan-2-yl-4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclohexa-1,5-dien-1-yl]thiourea
• SMILES: CC(C)C1=C(NC(N)=S)C=CC(C)(c2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)C1
• InChI: InChI=1S/C26H26F3N5OS/c1-16(2)21-14-25(3,13-12-22(21)32-24(30)36)18-6-4-17(5-7-18)23-31-15-34(33-23)19-8-10-20(11-9-19)35-26(27,28)29/h4-13,15-16H,14H2,1-3H3,(H3,30,32,36)
• InChIKey: KNORILLUEAYMNB-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 77.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.59
LogP ≤ 5	5.79
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 [4-methyl-2-propan-2-yl-4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclohexa-1,5-dien-1-yl]thiourea?

The IUPAC name of [4-methyl-2-propan-2-yl-4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclohexa-1,5-dien-1-yl]thiourea (CID 150838989) is [4-methyl-2-propan-2-yl-4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclohexa-1,5-dien-1-yl]thiourea.

What is the SMILES notation for [4-methyl-2-propan-2-yl-4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclohexa-1,5-dien-1-yl]thiourea?

The canonical SMILES for [4-methyl-2-propan-2-yl-4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclohexa-1,5-dien-1-yl]thiourea is CC(C)C1=C(NC(N)=S)C=CC(C)(c2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)C1.

What is the InChIKey of [4-methyl-2-propan-2-yl-4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclohexa-1,5-dien-1-yl]thiourea?

The InChIKey is KNORILLUEAYMNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N5OS/c1-16(2)21-14-25(3,13-12-22(21)32-24(30)36)18-6-4-17(5-7-18)23-31-15-34(33-23)19-8-10-20(11-9-19)35-26(27,28)29/h4-13,15-16H,14H2,1-3H3,(H3,30,32,36).

What are the key properties of [4-methyl-2-propan-2-yl-4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclohexa-1,5-dien-1-yl]thiourea?

[4-methyl-2-propan-2-yl-4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclohexa-1,5-dien-1-yl]thiourea has a molecular weight of 513.59 g/mol, XLogP of 5.79, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-methyl-2-propan-2-yl-4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclohexa-1,5-dien-1-yl]thiourea is sourced from PubChem (CID 150838989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).