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

C30H34F3N7O2S — CID 167211404

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

1-[[4-[5-(2-ethoxyethylamino)-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylamino]-3-(2-propan-2-ylphenyl)thiourea (PubChem CID 167211404) has the molecular formula C30H34F3N7O2S and a molecular weight of 613.71 g/mol. Its IUPAC name is 1-[[4-[5-(2-ethoxyethylamino)-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-(2-ethoxyethylamino)-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylamino]-3-(2-propan-2-ylphenyl)thiourea
• PubChem CID: 167211404
• Molecular Formula: C30H34F3N7O2S
• Molecular Weight: 613.71 g/mol
• Exact Mass: 613.24
• IUPAC Name: 1-[[4-[5-(2-ethoxyethylamino)-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylamino]-3-(2-propan-2-ylphenyl)thiourea
• SMILES: CCOCCNc1nc(-c2ccc(CNNC(=S)Nc3ccccc3C(C)C)cc2)nn1-c1ccc(OC(F)(F)F)cc1
• InChI: InChI=1S/C30H34F3N7O2S/c1-4-41-18-17-34-28-37-27(39-40(28)23-13-15-24(16-14-23)42-30(31,32)33)22-11-9-21(10-12-22)19-35-38-29(43)36-26-8-6-5-7-25(26)20(2)3/h5-16,20,35H,4,17-19H2,1-3H3,(H,34,37,39)(H2,36,38,43)
• InChIKey: GCKVIHDSGCLVHP-UHFFFAOYSA-N
• XLogP: 6.40
• TPSA: 97.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.71
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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-[5-(2-ethoxyethylamino)-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-(2-ethoxyethylamino)-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylamino]-3-(2-propan-2-ylphenyl)thiourea (CID 167211404) is 1-[[4-[5-(2-ethoxyethylamino)-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-(2-ethoxyethylamino)-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-(2-ethoxyethylamino)-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylamino]-3-(2-propan-2-ylphenyl)thiourea is CCOCCNc1nc(-c2ccc(CNNC(=S)Nc3ccccc3C(C)C)cc2)nn1-c1ccc(OC(F)(F)F)cc1.

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

The InChIKey is GCKVIHDSGCLVHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F3N7O2S/c1-4-41-18-17-34-28-37-27(39-40(28)23-13-15-24(16-14-23)42-30(31,32)33)22-11-9-21(10-12-22)19-35-38-29(43)36-26-8-6-5-7-25(26)20(2)3/h5-16,20,35H,4,17-19H2,1-3H3,(H,34,37,39)(H2,36,38,43).

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

1-[[4-[5-(2-ethoxyethylamino)-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylamino]-3-(2-propan-2-ylphenyl)thiourea has a molecular weight of 613.71 g/mol, XLogP of 6.40, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-[5-(2-ethoxyethylamino)-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylamino]-3-(2-propan-2-ylphenyl)thiourea is sourced from PubChem (CID 167211404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).