methylidene-[(2-methyl-6-methylsulfinylphenyl)carbamothioylamino]-[3-[4-(trifluoromethoxy)phenyl]benzo[e]benzimidazol-7-yl]azanium

C28H23F3N5O2S2+ — CID 121376610

About methylidene-[(2-methyl-6-methylsulfinylphenyl)carbamothioylamino]-[3-[4-(trifluoromethoxy)phenyl]benzo[e]benzimidazol-7-yl]azanium

methylidene-[(2-methyl-6-methylsulfinylphenyl)carbamothioylamino]-[3-[4-(trifluoromethoxy)phenyl]benzo[e]benzimidazol-7-yl]azanium (PubChem CID 121376610) has the molecular formula C28H23F3N5O2S2+ and a molecular weight of 582.65 g/mol. Its IUPAC name is methylidene-[(2-methyl-6-methylsulfinylphenyl)carbamothioylamino]-[3-[4-(trifluoromethoxy)phenyl]benzo[e]benzimidazol-7-yl]azanium.

Molecular Properties

• Compound Name: methylidene-[(2-methyl-6-methylsulfinylphenyl)carbamothioylamino]-[3-[4-(trifluoromethoxy)phenyl]benzo[e]benzimidazol-7-yl]azanium
• PubChem CID: 121376610
• Molecular Formula: C28H23F3N5O2S2+
• Molecular Weight: 582.65 g/mol
• Exact Mass: 582.12
• IUPAC Name: methylidene-[(2-methyl-6-methylsulfinylphenyl)carbamothioylamino]-[3-[4-(trifluoromethoxy)phenyl]benzo[e]benzimidazol-7-yl]azanium
• SMILES: C=[N+](NC(=S)Nc1c(C)cccc1S(C)=O)c1ccc2c(ccc3c2ncn3-c2ccc(OC(F)(F)F)cc2)c1
• InChI: InChI=1S/C28H22F3N5O2S2/c1-17-5-4-6-24(40(3)37)25(17)33-27(39)34-35(2)20-10-13-22-18(15-20)7-14-23-26(22)32-16-36(23)19-8-11-21(12-9-19)38-28(29,30)31/h4-16H,2H2,1,3H3,(H-,33,34,39)/p+1
• InChIKey: KJNATIUDSOHBGN-UHFFFAOYSA-O
• XLogP: 6.37
• TPSA: 71.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.65
LogP ≤ 5	6.37
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': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methylidene-[(2-methyl-6-methylsulfinylphenyl)carbamothioylamino]-[3-[4-(trifluoromethoxy)phenyl]benzo[e]benzimidazol-7-yl]azanium?

The IUPAC name of methylidene-[(2-methyl-6-methylsulfinylphenyl)carbamothioylamino]-[3-[4-(trifluoromethoxy)phenyl]benzo[e]benzimidazol-7-yl]azanium (CID 121376610) is methylidene-[(2-methyl-6-methylsulfinylphenyl)carbamothioylamino]-[3-[4-(trifluoromethoxy)phenyl]benzo[e]benzimidazol-7-yl]azanium.

What is the SMILES notation for methylidene-[(2-methyl-6-methylsulfinylphenyl)carbamothioylamino]-[3-[4-(trifluoromethoxy)phenyl]benzo[e]benzimidazol-7-yl]azanium?

The canonical SMILES for methylidene-[(2-methyl-6-methylsulfinylphenyl)carbamothioylamino]-[3-[4-(trifluoromethoxy)phenyl]benzo[e]benzimidazol-7-yl]azanium is C=[N+](NC(=S)Nc1c(C)cccc1S(C)=O)c1ccc2c(ccc3c2ncn3-c2ccc(OC(F)(F)F)cc2)c1.

What is the InChIKey of methylidene-[(2-methyl-6-methylsulfinylphenyl)carbamothioylamino]-[3-[4-(trifluoromethoxy)phenyl]benzo[e]benzimidazol-7-yl]azanium?

The InChIKey is KJNATIUDSOHBGN-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H22F3N5O2S2/c1-17-5-4-6-24(40(3)37)25(17)33-27(39)34-35(2)20-10-13-22-18(15-20)7-14-23-26(22)32-16-36(23)19-8-11-21(12-9-19)38-28(29,30)31/h4-16H,2H2,1,3H3,(H-,33,34,39)/p+1.

What are the key properties of methylidene-[(2-methyl-6-methylsulfinylphenyl)carbamothioylamino]-[3-[4-(trifluoromethoxy)phenyl]benzo[e]benzimidazol-7-yl]azanium?

methylidene-[(2-methyl-6-methylsulfinylphenyl)carbamothioylamino]-[3-[4-(trifluoromethoxy)phenyl]benzo[e]benzimidazol-7-yl]azanium has a molecular weight of 582.65 g/mol, XLogP of 6.37, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methylidene-[(2-methyl-6-methylsulfinylphenyl)carbamothioylamino]-[3-[4-(trifluoromethoxy)phenyl]benzo[e]benzimidazol-7-yl]azanium is sourced from PubChem (CID 121376610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).