1-[[4-[1-methyl-5-(3,3,3-trifluoropropylamino)-1,2,4-triazol-3-yl]phenyl]methylideneamino]-3-(2-propan-2-ylphenyl)thiourea

C23H26F3N7S — CID 163204492

About 1-[[4-[1-methyl-5-(3,3,3-trifluoropropylamino)-1,2,4-triazol-3-yl]phenyl]methylideneamino]-3-(2-propan-2-ylphenyl)thiourea

1-[[4-[1-methyl-5-(3,3,3-trifluoropropylamino)-1,2,4-triazol-3-yl]phenyl]methylideneamino]-3-(2-propan-2-ylphenyl)thiourea (PubChem CID 163204492) has the molecular formula C23H26F3N7S and a molecular weight of 489.57 g/mol. Its IUPAC name is 1-[[4-[1-methyl-5-(3,3,3-trifluoropropylamino)-1,2,4-triazol-3-yl]phenyl]methylideneamino]-3-(2-propan-2-ylphenyl)thiourea.

Molecular Properties

• Compound Name: 1-[[4-[1-methyl-5-(3,3,3-trifluoropropylamino)-1,2,4-triazol-3-yl]phenyl]methylideneamino]-3-(2-propan-2-ylphenyl)thiourea
• PubChem CID: 163204492
• Molecular Formula: C23H26F3N7S
• Molecular Weight: 489.57 g/mol
• Exact Mass: 489.19
• IUPAC Name: 1-[[4-[1-methyl-5-(3,3,3-trifluoropropylamino)-1,2,4-triazol-3-yl]phenyl]methylideneamino]-3-(2-propan-2-ylphenyl)thiourea
• SMILES: CC(C)c1ccccc1NC(=S)NN=Cc1ccc(-c2nc(NCCC(F)(F)F)n(C)n2)cc1
• InChI: InChI=1S/C23H26F3N7S/c1-15(2)18-6-4-5-7-19(18)29-22(34)31-28-14-16-8-10-17(11-9-16)20-30-21(33(3)32-20)27-13-12-23(24,25)26/h4-11,14-15H,12-13H2,1-3H3,(H,27,30,32)(H2,29,31,34)
• InChIKey: PQVUZLANKQXTGZ-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 79.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.57
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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-[1-methyl-5-(3,3,3-trifluoropropylamino)-1,2,4-triazol-3-yl]phenyl]methylideneamino]-3-(2-propan-2-ylphenyl)thiourea?

The IUPAC name of 1-[[4-[1-methyl-5-(3,3,3-trifluoropropylamino)-1,2,4-triazol-3-yl]phenyl]methylideneamino]-3-(2-propan-2-ylphenyl)thiourea (CID 163204492) is 1-[[4-[1-methyl-5-(3,3,3-trifluoropropylamino)-1,2,4-triazol-3-yl]phenyl]methylideneamino]-3-(2-propan-2-ylphenyl)thiourea.

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

The canonical SMILES for 1-[[4-[1-methyl-5-(3,3,3-trifluoropropylamino)-1,2,4-triazol-3-yl]phenyl]methylideneamino]-3-(2-propan-2-ylphenyl)thiourea is CC(C)c1ccccc1NC(=S)NN=Cc1ccc(-c2nc(NCCC(F)(F)F)n(C)n2)cc1.

What is the InChIKey of 1-[[4-[1-methyl-5-(3,3,3-trifluoropropylamino)-1,2,4-triazol-3-yl]phenyl]methylideneamino]-3-(2-propan-2-ylphenyl)thiourea?

The InChIKey is PQVUZLANKQXTGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N7S/c1-15(2)18-6-4-5-7-19(18)29-22(34)31-28-14-16-8-10-17(11-9-16)20-30-21(33(3)32-20)27-13-12-23(24,25)26/h4-11,14-15H,12-13H2,1-3H3,(H,27,30,32)(H2,29,31,34).

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

1-[[4-[1-methyl-5-(3,3,3-trifluoropropylamino)-1,2,4-triazol-3-yl]phenyl]methylideneamino]-3-(2-propan-2-ylphenyl)thiourea has a molecular weight of 489.57 g/mol, XLogP of 5.29, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-[1-methyl-5-(3,3,3-trifluoropropylamino)-1,2,4-triazol-3-yl]phenyl]methylideneamino]-3-(2-propan-2-ylphenyl)thiourea is sourced from PubChem (CID 163204492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).