1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(E)-[3-[4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]benzo[e]benzimidazol-7-yl]methylideneamino]thiourea

C27H18ClF6N5OS — CID 130394378

About 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(E)-[3-[4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]benzo[e]benzimidazol-7-yl]methylideneamino]thiourea

1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(E)-[3-[4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]benzo[e]benzimidazol-7-yl]methylideneamino]thiourea (PubChem CID 130394378) has the molecular formula C27H18ClF6N5OS and a molecular weight of 609.98 g/mol. Its IUPAC name is 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(E)-[3-[4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]benzo[e]benzimidazol-7-yl]methylideneamino]thiourea.

Molecular Properties

• Compound Name: 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(E)-[3-[4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]benzo[e]benzimidazol-7-yl]methylideneamino]thiourea
• PubChem CID: 130394378
• Molecular Formula: C27H18ClF6N5OS
• Molecular Weight: 609.98 g/mol
• Exact Mass: 609.08
• IUPAC Name: 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(E)-[3-[4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]benzo[e]benzimidazol-7-yl]methylideneamino]thiourea
• SMILES: FC(F)(F)OC1=CCC(n2cnc3c4ccc(/C=N/NC(=S)Nc5cc(C(F)(F)F)ccc5Cl)cc4ccc32)C=C1
• InChI: InChI=1S/C27H18ClF6N5OS/c28-21-9-3-17(26(29,30)31)12-22(21)37-25(41)38-36-13-15-1-8-20-16(11-15)2-10-23-24(20)35-14-39(23)18-4-6-19(7-5-18)40-27(32,33)34/h1-4,6-14,18H,5H2,(H2,37,38,41)/b36-13+
• InChIKey: KGMVZLWMOAIXEF-FIFHTESVSA-N
• XLogP: 8.10
• TPSA: 63.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.98
LogP ≤ 5	8.10
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 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(E)-[3-[4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]benzo[e]benzimidazol-7-yl]methylideneamino]thiourea?

The IUPAC name of 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(E)-[3-[4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]benzo[e]benzimidazol-7-yl]methylideneamino]thiourea (CID 130394378) is 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(E)-[3-[4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]benzo[e]benzimidazol-7-yl]methylideneamino]thiourea.

What is the SMILES notation for 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(E)-[3-[4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]benzo[e]benzimidazol-7-yl]methylideneamino]thiourea?

The canonical SMILES for 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(E)-[3-[4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]benzo[e]benzimidazol-7-yl]methylideneamino]thiourea is FC(F)(F)OC1=CCC(n2cnc3c4ccc(/C=N/NC(=S)Nc5cc(C(F)(F)F)ccc5Cl)cc4ccc32)C=C1.

What is the InChIKey of 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(E)-[3-[4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]benzo[e]benzimidazol-7-yl]methylideneamino]thiourea?

The InChIKey is KGMVZLWMOAIXEF-FIFHTESVSA-N. The full InChI is InChI=1S/C27H18ClF6N5OS/c28-21-9-3-17(26(29,30)31)12-22(21)37-25(41)38-36-13-15-1-8-20-16(11-15)2-10-23-24(20)35-14-39(23)18-4-6-19(7-5-18)40-27(32,33)34/h1-4,6-14,18H,5H2,(H2,37,38,41)/b36-13+.

What are the key properties of 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(E)-[3-[4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]benzo[e]benzimidazol-7-yl]methylideneamino]thiourea?

1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(E)-[3-[4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]benzo[e]benzimidazol-7-yl]methylideneamino]thiourea has a molecular weight of 609.98 g/mol, XLogP of 8.10, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(E)-[3-[4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]benzo[e]benzimidazol-7-yl]methylideneamino]thiourea is sourced from PubChem (CID 130394378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).