methyl (NZ)-N-(aminomethylidene)-N'-[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]carbamimidothioate

C19H16Cl2F3N3S — CID 134217772

IUPACmethyl (NZ)-N-(aminomethylidene)-N'-[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]carbamimidothioate
SMILESCSC(/N=C\N)=N\c1ccc(/C=C/C(c2cc(Cl)cc(Cl)c2)C(F)(F)F)cc1
InChIInChI=1S/C19H16Cl2F3N3S/c1-28-18(26-11-25)27-16-5-2-12(3-6-16)4-7-17(19(22,23)24)13-8-14(20)10-15(21)9-13/h2-11,17H,1H3,(H2,25,26,27)/b7-4+
InChIKeyQTSZYRLRQSXWCJ-QPJJXVBHSA-N
MW446.33 g/mol
LogP6.69
Rot. Bonds4

About methyl (NZ)-N-(aminomethylidene)-N'-[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]carbamimidothioate

methyl (NZ)-N-(aminomethylidene)-N'-[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]carbamimidothioate (PubChem CID 134217772) has the molecular formula C19H16Cl2F3N3S and a molecular weight of 446.33 g/mol. Its IUPAC name is methyl (NZ)-N-(aminomethylidene)-N'-[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]carbamimidothioate.

Molecular Properties

Compound Namemethyl (NZ)-N-(aminomethylidene)-N'-[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]carbamimidothioate
PubChem CID134217772
Molecular FormulaC19H16Cl2F3N3S
Molecular Weight446.33 g/mol
Exact Mass445.04
IUPAC Namemethyl (NZ)-N-(aminomethylidene)-N'-[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]carbamimidothioate
SMILESCSC(/N=C\N)=N\c1ccc(/C=C/C(c2cc(Cl)cc(Cl)c2)C(F)(F)F)cc1
InChIInChI=1S/C19H16Cl2F3N3S/c1-28-18(26-11-25)27-16-5-2-12(3-6-16)4-7-17(19(22,23)24)13-8-14(20)10-15(21)9-13/h2-11,17H,1H3,(H2,25,26,27)/b7-4+
InChIKeyQTSZYRLRQSXWCJ-QPJJXVBHSA-N
XLogP6.69
TPSA50.74 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.33
LogP ≤ 56.69
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'}

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Frequently Asked Questions

What is the IUPAC name of methyl (NZ)-N-(aminomethylidene)-N'-[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]carbamimidothioate?
The IUPAC name of methyl (NZ)-N-(aminomethylidene)-N'-[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]carbamimidothioate (CID 134217772) is methyl (NZ)-N-(aminomethylidene)-N'-[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]carbamimidothioate.
What is the SMILES notation for methyl (NZ)-N-(aminomethylidene)-N'-[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]carbamimidothioate?
The canonical SMILES for methyl (NZ)-N-(aminomethylidene)-N'-[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]carbamimidothioate is CSC(/N=C\N)=N\c1ccc(/C=C/C(c2cc(Cl)cc(Cl)c2)C(F)(F)F)cc1.
What is the InChIKey of methyl (NZ)-N-(aminomethylidene)-N'-[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]carbamimidothioate?
The InChIKey is QTSZYRLRQSXWCJ-QPJJXVBHSA-N. The full InChI is InChI=1S/C19H16Cl2F3N3S/c1-28-18(26-11-25)27-16-5-2-12(3-6-16)4-7-17(19(22,23)24)13-8-14(20)10-15(21)9-13/h2-11,17H,1H3,(H2,25,26,27)/b7-4+.
What are the key properties of methyl (NZ)-N-(aminomethylidene)-N'-[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]carbamimidothioate?
methyl (NZ)-N-(aminomethylidene)-N'-[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]carbamimidothioate has a molecular weight of 446.33 g/mol, XLogP of 6.69, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (NZ)-N-(aminomethylidene)-N'-[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]carbamimidothioate is sourced from PubChem (CID 134217772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).