[[2-chloro-5-(trifluoromethyl)phenyl]carbamothioylamino]-methylidene-[3-[4-(trifluoromethoxy)phenyl]benzo[e]benzimidazol-7-yl]azanium

C27H17ClF6N5OS+ — CID 121376614

About [[2-chloro-5-(trifluoromethyl)phenyl]carbamothioylamino]-methylidene-[3-[4-(trifluoromethoxy)phenyl]benzo[e]benzimidazol-7-yl]azanium

[[2-chloro-5-(trifluoromethyl)phenyl]carbamothioylamino]-methylidene-[3-[4-(trifluoromethoxy)phenyl]benzo[e]benzimidazol-7-yl]azanium (PubChem CID 121376614) has the molecular formula C27H17ClF6N5OS+ and a molecular weight of 608.98 g/mol. Its IUPAC name is [[2-chloro-5-(trifluoromethyl)phenyl]carbamothioylamino]-methylidene-[3-[4-(trifluoromethoxy)phenyl]benzo[e]benzimidazol-7-yl]azanium.

Molecular Properties

• Compound Name: [[2-chloro-5-(trifluoromethyl)phenyl]carbamothioylamino]-methylidene-[3-[4-(trifluoromethoxy)phenyl]benzo[e]benzimidazol-7-yl]azanium
• PubChem CID: 121376614
• Molecular Formula: C27H17ClF6N5OS+
• Molecular Weight: 608.98 g/mol
• Exact Mass: 608.07
• IUPAC Name: [[2-chloro-5-(trifluoromethyl)phenyl]carbamothioylamino]-methylidene-[3-[4-(trifluoromethoxy)phenyl]benzo[e]benzimidazol-7-yl]azanium
• SMILES: C=[N+](NC(=S)Nc1cc(C(F)(F)F)ccc1Cl)c1ccc2c(ccc3c2ncn3-c2ccc(OC(F)(F)F)cc2)c1
• InChI: InChI=1S/C27H16ClF6N5OS/c1-38(37-25(41)36-22-13-16(26(29,30)31)3-10-21(22)28)18-6-9-20-15(12-18)2-11-23-24(20)35-14-39(23)17-4-7-19(8-5-17)40-27(32,33)34/h2-14H,1H2,(H-,36,37,41)/p+1
• InChIKey: IAPFCYQXLHIHMX-UHFFFAOYSA-O
• XLogP: 8.00
• TPSA: 54.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.98
LogP ≤ 5	8.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[2-chloro-5-(trifluoromethyl)phenyl]carbamothioylamino]-methylidene-[3-[4-(trifluoromethoxy)phenyl]benzo[e]benzimidazol-7-yl]azanium?

The IUPAC name of [[2-chloro-5-(trifluoromethyl)phenyl]carbamothioylamino]-methylidene-[3-[4-(trifluoromethoxy)phenyl]benzo[e]benzimidazol-7-yl]azanium (CID 121376614) is [[2-chloro-5-(trifluoromethyl)phenyl]carbamothioylamino]-methylidene-[3-[4-(trifluoromethoxy)phenyl]benzo[e]benzimidazol-7-yl]azanium.

What is the SMILES notation for [[2-chloro-5-(trifluoromethyl)phenyl]carbamothioylamino]-methylidene-[3-[4-(trifluoromethoxy)phenyl]benzo[e]benzimidazol-7-yl]azanium?

The canonical SMILES for [[2-chloro-5-(trifluoromethyl)phenyl]carbamothioylamino]-methylidene-[3-[4-(trifluoromethoxy)phenyl]benzo[e]benzimidazol-7-yl]azanium is C=[N+](NC(=S)Nc1cc(C(F)(F)F)ccc1Cl)c1ccc2c(ccc3c2ncn3-c2ccc(OC(F)(F)F)cc2)c1.

What is the InChIKey of [[2-chloro-5-(trifluoromethyl)phenyl]carbamothioylamino]-methylidene-[3-[4-(trifluoromethoxy)phenyl]benzo[e]benzimidazol-7-yl]azanium?

The InChIKey is IAPFCYQXLHIHMX-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H16ClF6N5OS/c1-38(37-25(41)36-22-13-16(26(29,30)31)3-10-21(22)28)18-6-9-20-15(12-18)2-11-23-24(20)35-14-39(23)17-4-7-19(8-5-17)40-27(32,33)34/h2-14H,1H2,(H-,36,37,41)/p+1.

What are the key properties of [[2-chloro-5-(trifluoromethyl)phenyl]carbamothioylamino]-methylidene-[3-[4-(trifluoromethoxy)phenyl]benzo[e]benzimidazol-7-yl]azanium?

[[2-chloro-5-(trifluoromethyl)phenyl]carbamothioylamino]-methylidene-[3-[4-(trifluoromethoxy)phenyl]benzo[e]benzimidazol-7-yl]azanium has a molecular weight of 608.98 g/mol, XLogP of 8.00, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [[2-chloro-5-(trifluoromethyl)phenyl]carbamothioylamino]-methylidene-[3-[4-(trifluoromethoxy)phenyl]benzo[e]benzimidazol-7-yl]azanium is sourced from PubChem (CID 121376614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).