aminomethylidene-[N-[4-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]-C-methylsulfanylcarbonimidoyl]-methylazanium

C20H19Cl2F3N3S+ — CID 123527281

IUPACaminomethylidene-[N-[4-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]-C-methylsulfanylcarbonimidoyl]-methylazanium
SMILESCS/C(=N\c1ccc(C=CC(c2cc(Cl)cc(Cl)c2)C(F)(F)F)cc1)[N+](C)=CN
InChIInChI=1S/C20H18Cl2F3N3S/c1-28(12-26)19(29-2)27-17-6-3-13(4-7-17)5-8-18(20(23,24)25)14-9-15(21)11-16(22)10-14/h3-12,18,26H,1-2H3/p+1/b8-5?,27-19-
InChIKeySAFWAXVSBZRSLT-ABDNSDKRSA-O
MW461.36 g/mol
LogP6.33
Rot. Bonds4

About aminomethylidene-[N-[4-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]-C-methylsulfanylcarbonimidoyl]-methylazanium

aminomethylidene-[N-[4-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]-C-methylsulfanylcarbonimidoyl]-methylazanium (PubChem CID 123527281) has the molecular formula C20H19Cl2F3N3S+ and a molecular weight of 461.36 g/mol. Its IUPAC name is aminomethylidene-[N-[4-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]-C-methylsulfanylcarbonimidoyl]-methylazanium.

Molecular Properties

Compound Nameaminomethylidene-[N-[4-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]-C-methylsulfanylcarbonimidoyl]-methylazanium
PubChem CID123527281
Molecular FormulaC20H19Cl2F3N3S+
Molecular Weight461.36 g/mol
Exact Mass460.06
IUPAC Nameaminomethylidene-[N-[4-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]-C-methylsulfanylcarbonimidoyl]-methylazanium
SMILESCS/C(=N\c1ccc(C=CC(c2cc(Cl)cc(Cl)c2)C(F)(F)F)cc1)[N+](C)=CN
InChIInChI=1S/C20H18Cl2F3N3S/c1-28(12-26)19(29-2)27-17-6-3-13(4-7-17)5-8-18(20(23,24)25)14-9-15(21)11-16(22)10-14/h3-12,18,26H,1-2H3/p+1/b8-5?,27-19-
InChIKeySAFWAXVSBZRSLT-ABDNSDKRSA-O
XLogP6.33
TPSA41.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.36
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of aminomethylidene-[N-[4-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]-C-methylsulfanylcarbonimidoyl]-methylazanium?
The IUPAC name of aminomethylidene-[N-[4-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]-C-methylsulfanylcarbonimidoyl]-methylazanium (CID 123527281) is aminomethylidene-[N-[4-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]-C-methylsulfanylcarbonimidoyl]-methylazanium.
What is the SMILES notation for aminomethylidene-[N-[4-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]-C-methylsulfanylcarbonimidoyl]-methylazanium?
The canonical SMILES for aminomethylidene-[N-[4-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]-C-methylsulfanylcarbonimidoyl]-methylazanium is CS/C(=N\c1ccc(C=CC(c2cc(Cl)cc(Cl)c2)C(F)(F)F)cc1)[N+](C)=CN.
What is the InChIKey of aminomethylidene-[N-[4-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]-C-methylsulfanylcarbonimidoyl]-methylazanium?
The InChIKey is SAFWAXVSBZRSLT-ABDNSDKRSA-O. The full InChI is InChI=1S/C20H18Cl2F3N3S/c1-28(12-26)19(29-2)27-17-6-3-13(4-7-17)5-8-18(20(23,24)25)14-9-15(21)11-16(22)10-14/h3-12,18,26H,1-2H3/p+1/b8-5?,27-19-.
What are the key properties of aminomethylidene-[N-[4-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]-C-methylsulfanylcarbonimidoyl]-methylazanium?
aminomethylidene-[N-[4-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]-C-methylsulfanylcarbonimidoyl]-methylazanium has a molecular weight of 461.36 g/mol, XLogP of 6.33, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for aminomethylidene-[N-[4-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]-C-methylsulfanylcarbonimidoyl]-methylazanium is sourced from PubChem (CID 123527281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).