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

C29H30F3N7OS — CID 167212044

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

1-[[4-[5-(cyclopropylamino)-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylamino]-3-(2-propan-2-ylphenyl)thiourea (PubChem CID 167212044) has the molecular formula C29H30F3N7OS and a molecular weight of 581.67 g/mol. Its IUPAC name is 1-[[4-[5-(cyclopropylamino)-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-(cyclopropylamino)-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylamino]-3-(2-propan-2-ylphenyl)thiourea
• PubChem CID: 167212044
• Molecular Formula: C29H30F3N7OS
• Molecular Weight: 581.67 g/mol
• Exact Mass: 581.22
• IUPAC Name: 1-[[4-[5-(cyclopropylamino)-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylamino]-3-(2-propan-2-ylphenyl)thiourea
• SMILES: CC(C)c1ccccc1NC(=S)NNCc1ccc(-c2nc(NC3CC3)n(-c3ccc(OC(F)(F)F)cc3)n2)cc1
• InChI: InChI=1S/C29H30F3N7OS/c1-18(2)24-5-3-4-6-25(24)35-28(41)37-33-17-19-7-9-20(10-8-19)26-36-27(34-21-11-12-21)39(38-26)22-13-15-23(16-14-22)40-29(30,31)32/h3-10,13-16,18,21,33H,11-12,17H2,1-2H3,(H,34,36,38)(H2,35,37,41)
• InChIKey: VOGXEQPVVOTCEE-UHFFFAOYSA-N
• XLogP: 6.52
• TPSA: 88.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.67
LogP ≤ 5	6.52
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-(cyclopropylamino)-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-(cyclopropylamino)-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylamino]-3-(2-propan-2-ylphenyl)thiourea (CID 167212044) is 1-[[4-[5-(cyclopropylamino)-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-(cyclopropylamino)-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-(cyclopropylamino)-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylamino]-3-(2-propan-2-ylphenyl)thiourea is CC(C)c1ccccc1NC(=S)NNCc1ccc(-c2nc(NC3CC3)n(-c3ccc(OC(F)(F)F)cc3)n2)cc1.

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

The InChIKey is VOGXEQPVVOTCEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F3N7OS/c1-18(2)24-5-3-4-6-25(24)35-28(41)37-33-17-19-7-9-20(10-8-19)26-36-27(34-21-11-12-21)39(38-26)22-13-15-23(16-14-22)40-29(30,31)32/h3-10,13-16,18,21,33H,11-12,17H2,1-2H3,(H,34,36,38)(H2,35,37,41).

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

1-[[4-[5-(cyclopropylamino)-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylamino]-3-(2-propan-2-ylphenyl)thiourea has a molecular weight of 581.67 g/mol, XLogP of 6.52, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-[5-(cyclopropylamino)-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylamino]-3-(2-propan-2-ylphenyl)thiourea is sourced from PubChem (CID 167212044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).