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

C24H16F6N6O2S — CID 123306311

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

1-[4-(trifluoromethoxy)phenyl]-3-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea (PubChem CID 123306311) has the molecular formula C24H16F6N6O2S and a molecular weight of 566.49 g/mol. Its IUPAC name is 1-[4-(trifluoromethoxy)phenyl]-3-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea.

Molecular Properties

• Compound Name: 1-[4-(trifluoromethoxy)phenyl]-3-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea
• PubChem CID: 123306311
• Molecular Formula: C24H16F6N6O2S
• Molecular Weight: 566.49 g/mol
• Exact Mass: 566.10
• IUPAC Name: 1-[4-(trifluoromethoxy)phenyl]-3-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea
• SMILES: FC(F)(F)Oc1ccc(NC(=S)NN=Cc2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)cc1
• InChI: InChI=1S/C24H16F6N6O2S/c25-23(26,27)37-19-9-5-17(6-10-19)33-22(39)34-32-13-15-1-3-16(4-2-15)21-31-14-36(35-21)18-7-11-20(12-8-18)38-24(28,29)30/h1-14H,(H2,33,34,39)
• InChIKey: CMEOXOUUOBCLNI-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 85.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.49
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of 1-[4-(trifluoromethoxy)phenyl]-3-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea (CID 123306311) is 1-[4-(trifluoromethoxy)phenyl]-3-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea.

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

The canonical SMILES for 1-[4-(trifluoromethoxy)phenyl]-3-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea is FC(F)(F)Oc1ccc(NC(=S)NN=Cc2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)cc1.

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

The InChIKey is CMEOXOUUOBCLNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F6N6O2S/c25-23(26,27)37-19-9-5-17(6-10-19)33-22(39)34-32-13-15-1-3-16(4-2-15)21-31-14-36(35-21)18-7-11-20(12-8-18)38-24(28,29)30/h1-14H,(H2,33,34,39).

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

1-[4-(trifluoromethoxy)phenyl]-3-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea has a molecular weight of 566.49 g/mol, XLogP of 6.05, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(trifluoromethoxy)phenyl]-3-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea is sourced from PubChem (CID 123306311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).