ethane;1-(2-methylphenyl)-3-[(E)-[3-[4-(trifluoromethoxy)phenyl]benzo[e]benzimidazol-7-yl]methylideneamino]thiourea

C29H26F3N5OS — CID 144775050

About ethane;1-(2-methylphenyl)-3-[(E)-[3-[4-(trifluoromethoxy)phenyl]benzo[e]benzimidazol-7-yl]methylideneamino]thiourea

ethane;1-(2-methylphenyl)-3-[(E)-[3-[4-(trifluoromethoxy)phenyl]benzo[e]benzimidazol-7-yl]methylideneamino]thiourea (PubChem CID 144775050) has the molecular formula C29H26F3N5OS and a molecular weight of 549.62 g/mol. Its IUPAC name is ethane;1-(2-methylphenyl)-3-[(E)-[3-[4-(trifluoromethoxy)phenyl]benzo[e]benzimidazol-7-yl]methylideneamino]thiourea.

Molecular Properties

• Compound Name: ethane;1-(2-methylphenyl)-3-[(E)-[3-[4-(trifluoromethoxy)phenyl]benzo[e]benzimidazol-7-yl]methylideneamino]thiourea
• PubChem CID: 144775050
• Molecular Formula: C29H26F3N5OS
• Molecular Weight: 549.62 g/mol
• Exact Mass: 549.18
• IUPAC Name: ethane;1-(2-methylphenyl)-3-[(E)-[3-[4-(trifluoromethoxy)phenyl]benzo[e]benzimidazol-7-yl]methylideneamino]thiourea
• SMILES: CC.Cc1ccccc1NC(=S)N/N=C/c1ccc2c(ccc3c2ncn3-c2ccc(OC(F)(F)F)cc2)c1
• InChI: InChI=1S/C27H20F3N5OS.C2H6/c1-17-4-2-3-5-23(17)33-26(37)34-32-15-18-6-12-22-19(14-18)7-13-24-25(22)31-16-35(24)20-8-10-21(11-9-20)36-27(28,29)30;1-2/h2-16H,1H3,(H2,33,34,37);1-2H3/b32-15+
• InChIKey: OTZCGUVVJGAMJK-VMKKQKLVSA-N
• XLogP: 7.73
• TPSA: 63.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.62
LogP ≤ 5	7.73
H-Bond Donors ≤ 5	2
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 ethane;1-(2-methylphenyl)-3-[(E)-[3-[4-(trifluoromethoxy)phenyl]benzo[e]benzimidazol-7-yl]methylideneamino]thiourea?

The IUPAC name of ethane;1-(2-methylphenyl)-3-[(E)-[3-[4-(trifluoromethoxy)phenyl]benzo[e]benzimidazol-7-yl]methylideneamino]thiourea (CID 144775050) is ethane;1-(2-methylphenyl)-3-[(E)-[3-[4-(trifluoromethoxy)phenyl]benzo[e]benzimidazol-7-yl]methylideneamino]thiourea.

What is the SMILES notation for ethane;1-(2-methylphenyl)-3-[(E)-[3-[4-(trifluoromethoxy)phenyl]benzo[e]benzimidazol-7-yl]methylideneamino]thiourea?

The canonical SMILES for ethane;1-(2-methylphenyl)-3-[(E)-[3-[4-(trifluoromethoxy)phenyl]benzo[e]benzimidazol-7-yl]methylideneamino]thiourea is CC.Cc1ccccc1NC(=S)N/N=C/c1ccc2c(ccc3c2ncn3-c2ccc(OC(F)(F)F)cc2)c1.

What is the InChIKey of ethane;1-(2-methylphenyl)-3-[(E)-[3-[4-(trifluoromethoxy)phenyl]benzo[e]benzimidazol-7-yl]methylideneamino]thiourea?

The InChIKey is OTZCGUVVJGAMJK-VMKKQKLVSA-N. The full InChI is InChI=1S/C27H20F3N5OS.C2H6/c1-17-4-2-3-5-23(17)33-26(37)34-32-15-18-6-12-22-19(14-18)7-13-24-25(22)31-16-35(24)20-8-10-21(11-9-20)36-27(28,29)30;1-2/h2-16H,1H3,(H2,33,34,37);1-2H3/b32-15+;.

What are the key properties of ethane;1-(2-methylphenyl)-3-[(E)-[3-[4-(trifluoromethoxy)phenyl]benzo[e]benzimidazol-7-yl]methylideneamino]thiourea?

ethane;1-(2-methylphenyl)-3-[(E)-[3-[4-(trifluoromethoxy)phenyl]benzo[e]benzimidazol-7-yl]methylideneamino]thiourea has a molecular weight of 549.62 g/mol, XLogP of 7.73, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;1-(2-methylphenyl)-3-[(E)-[3-[4-(trifluoromethoxy)phenyl]benzo[e]benzimidazol-7-yl]methylideneamino]thiourea is sourced from PubChem (CID 144775050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).