1-(2,6-dimethylphenyl)-3-[(E)-[4-[4-(trifluoromethoxy)phenyl]-4,5-dihydro-3H-imidazo[4,5-f]quinolin-7-yl]methylideneamino]thiourea

C27H23F3N6OS — CID 135359102

About 1-(2,6-dimethylphenyl)-3-[(E)-[4-[4-(trifluoromethoxy)phenyl]-4,5-dihydro-3H-imidazo[4,5-f]quinolin-7-yl]methylideneamino]thiourea

1-(2,6-dimethylphenyl)-3-[(E)-[4-[4-(trifluoromethoxy)phenyl]-4,5-dihydro-3H-imidazo[4,5-f]quinolin-7-yl]methylideneamino]thiourea (PubChem CID 135359102) has the molecular formula C27H23F3N6OS and a molecular weight of 536.58 g/mol. Its IUPAC name is 1-(2,6-dimethylphenyl)-3-[(E)-[4-[4-(trifluoromethoxy)phenyl]-4,5-dihydro-3H-imidazo[4,5-f]quinolin-7-yl]methylideneamino]thiourea.

Molecular Properties

• Compound Name: 1-(2,6-dimethylphenyl)-3-[(E)-[4-[4-(trifluoromethoxy)phenyl]-4,5-dihydro-3H-imidazo[4,5-f]quinolin-7-yl]methylideneamino]thiourea
• PubChem CID: 135359102
• Molecular Formula: C27H23F3N6OS
• Molecular Weight: 536.58 g/mol
• Exact Mass: 536.16
• IUPAC Name: 1-(2,6-dimethylphenyl)-3-[(E)-[4-[4-(trifluoromethoxy)phenyl]-4,5-dihydro-3H-imidazo[4,5-f]quinolin-7-yl]methylideneamino]thiourea
• SMILES: Cc1cccc(C)c1NC(=S)N/N=C/c1ccc2c(n1)CC(c1ccc(OC(F)(F)F)cc1)c1[nH]cnc1-2
• InChI: InChI=1S/C27H23F3N6OS/c1-15-4-3-5-16(2)23(15)35-26(38)36-33-13-18-8-11-20-22(34-18)12-21(25-24(20)31-14-32-25)17-6-9-19(10-7-17)37-27(28,29)30/h3-11,13-14,21H,12H2,1-2H3,(H,31,32)(H2,35,36,38)/b33-13+
• InChIKey: JCCVZZOGLASKAY-IIHBXENTSA-N
• XLogP: 6.00
• TPSA: 87.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.58
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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-(2,6-dimethylphenyl)-3-[(E)-[4-[4-(trifluoromethoxy)phenyl]-4,5-dihydro-3H-imidazo[4,5-f]quinolin-7-yl]methylideneamino]thiourea?

The IUPAC name of 1-(2,6-dimethylphenyl)-3-[(E)-[4-[4-(trifluoromethoxy)phenyl]-4,5-dihydro-3H-imidazo[4,5-f]quinolin-7-yl]methylideneamino]thiourea (CID 135359102) is 1-(2,6-dimethylphenyl)-3-[(E)-[4-[4-(trifluoromethoxy)phenyl]-4,5-dihydro-3H-imidazo[4,5-f]quinolin-7-yl]methylideneamino]thiourea.

What is the SMILES notation for 1-(2,6-dimethylphenyl)-3-[(E)-[4-[4-(trifluoromethoxy)phenyl]-4,5-dihydro-3H-imidazo[4,5-f]quinolin-7-yl]methylideneamino]thiourea?

The canonical SMILES for 1-(2,6-dimethylphenyl)-3-[(E)-[4-[4-(trifluoromethoxy)phenyl]-4,5-dihydro-3H-imidazo[4,5-f]quinolin-7-yl]methylideneamino]thiourea is Cc1cccc(C)c1NC(=S)N/N=C/c1ccc2c(n1)CC(c1ccc(OC(F)(F)F)cc1)c1[nH]cnc1-2.

What is the InChIKey of 1-(2,6-dimethylphenyl)-3-[(E)-[4-[4-(trifluoromethoxy)phenyl]-4,5-dihydro-3H-imidazo[4,5-f]quinolin-7-yl]methylideneamino]thiourea?

The InChIKey is JCCVZZOGLASKAY-IIHBXENTSA-N. The full InChI is InChI=1S/C27H23F3N6OS/c1-15-4-3-5-16(2)23(15)35-26(38)36-33-13-18-8-11-20-22(34-18)12-21(25-24(20)31-14-32-25)17-6-9-19(10-7-17)37-27(28,29)30/h3-11,13-14,21H,12H2,1-2H3,(H,31,32)(H2,35,36,38)/b33-13+.

What are the key properties of 1-(2,6-dimethylphenyl)-3-[(E)-[4-[4-(trifluoromethoxy)phenyl]-4,5-dihydro-3H-imidazo[4,5-f]quinolin-7-yl]methylideneamino]thiourea?

1-(2,6-dimethylphenyl)-3-[(E)-[4-[4-(trifluoromethoxy)phenyl]-4,5-dihydro-3H-imidazo[4,5-f]quinolin-7-yl]methylideneamino]thiourea has a molecular weight of 536.58 g/mol, XLogP of 6.00, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,6-dimethylphenyl)-3-[(E)-[4-[4-(trifluoromethoxy)phenyl]-4,5-dihydro-3H-imidazo[4,5-f]quinolin-7-yl]methylideneamino]thiourea is sourced from PubChem (CID 135359102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).