1-(5-methyl-2-propan-2-ylphenyl)-3-[(E)-[3-[4-(trifluoromethoxy)phenyl]imidazo[4,5-f]quinolin-7-yl]methylideneamino]thiourea

C29H25F3N6OS — CID 121484707

About 1-(5-methyl-2-propan-2-ylphenyl)-3-[(E)-[3-[4-(trifluoromethoxy)phenyl]imidazo[4,5-f]quinolin-7-yl]methylideneamino]thiourea

1-(5-methyl-2-propan-2-ylphenyl)-3-[(E)-[3-[4-(trifluoromethoxy)phenyl]imidazo[4,5-f]quinolin-7-yl]methylideneamino]thiourea (PubChem CID 121484707) has the molecular formula C29H25F3N6OS and a molecular weight of 562.62 g/mol. Its IUPAC name is 1-(5-methyl-2-propan-2-ylphenyl)-3-[(E)-[3-[4-(trifluoromethoxy)phenyl]imidazo[4,5-f]quinolin-7-yl]methylideneamino]thiourea.

Molecular Properties

• Compound Name: 1-(5-methyl-2-propan-2-ylphenyl)-3-[(E)-[3-[4-(trifluoromethoxy)phenyl]imidazo[4,5-f]quinolin-7-yl]methylideneamino]thiourea
• PubChem CID: 121484707
• Molecular Formula: C29H25F3N6OS
• Molecular Weight: 562.62 g/mol
• Exact Mass: 562.18
• IUPAC Name: 1-(5-methyl-2-propan-2-ylphenyl)-3-[(E)-[3-[4-(trifluoromethoxy)phenyl]imidazo[4,5-f]quinolin-7-yl]methylideneamino]thiourea
• SMILES: Cc1ccc(C(C)C)c(NC(=S)N/N=C/c2ccc3c(ccc4c3ncn4-c3ccc(OC(F)(F)F)cc3)n2)c1
• InChI: InChI=1S/C29H25F3N6OS/c1-17(2)22-10-4-18(3)14-25(22)36-28(40)37-34-15-19-5-11-23-24(35-19)12-13-26-27(23)33-16-38(26)20-6-8-21(9-7-20)39-29(30,31)32/h4-17H,1-3H3,(H2,36,37,40)/b34-15+
• InChIKey: BRLJBBFYIROCOP-PUHLOBNQSA-N
• XLogP: 7.22
• TPSA: 76.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.62
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	2
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-(5-methyl-2-propan-2-ylphenyl)-3-[(E)-[3-[4-(trifluoromethoxy)phenyl]imidazo[4,5-f]quinolin-7-yl]methylideneamino]thiourea?

The IUPAC name of 1-(5-methyl-2-propan-2-ylphenyl)-3-[(E)-[3-[4-(trifluoromethoxy)phenyl]imidazo[4,5-f]quinolin-7-yl]methylideneamino]thiourea (CID 121484707) is 1-(5-methyl-2-propan-2-ylphenyl)-3-[(E)-[3-[4-(trifluoromethoxy)phenyl]imidazo[4,5-f]quinolin-7-yl]methylideneamino]thiourea.

What is the SMILES notation for 1-(5-methyl-2-propan-2-ylphenyl)-3-[(E)-[3-[4-(trifluoromethoxy)phenyl]imidazo[4,5-f]quinolin-7-yl]methylideneamino]thiourea?

The canonical SMILES for 1-(5-methyl-2-propan-2-ylphenyl)-3-[(E)-[3-[4-(trifluoromethoxy)phenyl]imidazo[4,5-f]quinolin-7-yl]methylideneamino]thiourea is Cc1ccc(C(C)C)c(NC(=S)N/N=C/c2ccc3c(ccc4c3ncn4-c3ccc(OC(F)(F)F)cc3)n2)c1.

What is the InChIKey of 1-(5-methyl-2-propan-2-ylphenyl)-3-[(E)-[3-[4-(trifluoromethoxy)phenyl]imidazo[4,5-f]quinolin-7-yl]methylideneamino]thiourea?

The InChIKey is BRLJBBFYIROCOP-PUHLOBNQSA-N. The full InChI is InChI=1S/C29H25F3N6OS/c1-17(2)22-10-4-18(3)14-25(22)36-28(40)37-34-15-19-5-11-23-24(35-19)12-13-26-27(23)33-16-38(26)20-6-8-21(9-7-20)39-29(30,31)32/h4-17H,1-3H3,(H2,36,37,40)/b34-15+.

What are the key properties of 1-(5-methyl-2-propan-2-ylphenyl)-3-[(E)-[3-[4-(trifluoromethoxy)phenyl]imidazo[4,5-f]quinolin-7-yl]methylideneamino]thiourea?

1-(5-methyl-2-propan-2-ylphenyl)-3-[(E)-[3-[4-(trifluoromethoxy)phenyl]imidazo[4,5-f]quinolin-7-yl]methylideneamino]thiourea has a molecular weight of 562.62 g/mol, XLogP of 7.22, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-methyl-2-propan-2-ylphenyl)-3-[(E)-[3-[4-(trifluoromethoxy)phenyl]imidazo[4,5-f]quinolin-7-yl]methylideneamino]thiourea is sourced from PubChem (CID 121484707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).