1-[[4-[5-(ethylamino)-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylamino]-3-(2-propan-2-ylphenyl)thiourea

C28H30F3N7OS — CID 167212215

About 1-[[4-[5-(ethylamino)-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylamino]-3-(2-propan-2-ylphenyl)thiourea

1-[[4-[5-(ethylamino)-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylamino]-3-(2-propan-2-ylphenyl)thiourea (PubChem CID 167212215) has the molecular formula C28H30F3N7OS and a molecular weight of 569.66 g/mol. Its IUPAC name is 1-[[4-[5-(ethylamino)-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylamino]-3-(2-propan-2-ylphenyl)thiourea.

Molecular Properties

• Compound Name: 1-[[4-[5-(ethylamino)-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylamino]-3-(2-propan-2-ylphenyl)thiourea
• PubChem CID: 167212215
• Molecular Formula: C28H30F3N7OS
• Molecular Weight: 569.66 g/mol
• Exact Mass: 569.22
• IUPAC Name: 1-[[4-[5-(ethylamino)-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylamino]-3-(2-propan-2-ylphenyl)thiourea
• SMILES: CCNc1nc(-c2ccc(CNNC(=S)Nc3ccccc3C(C)C)cc2)nn1-c1ccc(OC(F)(F)F)cc1
• InChI: InChI=1S/C28H30F3N7OS/c1-4-32-26-35-25(37-38(26)21-13-15-22(16-14-21)39-28(29,30)31)20-11-9-19(10-12-20)17-33-36-27(40)34-24-8-6-5-7-23(24)18(2)3/h5-16,18,33H,4,17H2,1-3H3,(H,32,35,37)(H2,34,36,40)
• InChIKey: HDVSZNYARMWXLH-UHFFFAOYSA-N
• XLogP: 6.38
• TPSA: 88.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.66
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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-[5-(ethylamino)-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylamino]-3-(2-propan-2-ylphenyl)thiourea?

The IUPAC name of 1-[[4-[5-(ethylamino)-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylamino]-3-(2-propan-2-ylphenyl)thiourea (CID 167212215) is 1-[[4-[5-(ethylamino)-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylamino]-3-(2-propan-2-ylphenyl)thiourea.

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

The canonical SMILES for 1-[[4-[5-(ethylamino)-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylamino]-3-(2-propan-2-ylphenyl)thiourea is CCNc1nc(-c2ccc(CNNC(=S)Nc3ccccc3C(C)C)cc2)nn1-c1ccc(OC(F)(F)F)cc1.

What is the InChIKey of 1-[[4-[5-(ethylamino)-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylamino]-3-(2-propan-2-ylphenyl)thiourea?

The InChIKey is HDVSZNYARMWXLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3N7OS/c1-4-32-26-35-25(37-38(26)21-13-15-22(16-14-21)39-28(29,30)31)20-11-9-19(10-12-20)17-33-36-27(40)34-24-8-6-5-7-23(24)18(2)3/h5-16,18,33H,4,17H2,1-3H3,(H,32,35,37)(H2,34,36,40).

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

1-[[4-[5-(ethylamino)-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylamino]-3-(2-propan-2-ylphenyl)thiourea has a molecular weight of 569.66 g/mol, XLogP of 6.38, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-[5-(ethylamino)-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylamino]-3-(2-propan-2-ylphenyl)thiourea is sourced from PubChem (CID 167212215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).