S-[(Z)-3-amino-1-[(2E)-2-[[5-(2,4-dichlorophenoxy)-1,3-dimethylpyrazol-4-yl]methylidene]hydrazinyl]-4,4,4-trifluorobut-2-en-2-yl]thiohydroxylamine

C16H17Cl2F3N6OS — CID 166922757

IUPACS-[(Z)-3-amino-1-[(2E)-2-[[5-(2,4-dichlorophenoxy)-1,3-dimethylpyrazol-4-yl]methylidene]hydrazinyl]-4,4,4-trifluorobut-2-en-2-yl]thiohydroxylamine
SMILESCc1nn(C)c(Oc2ccc(Cl)cc2Cl)c1/C=N/NC/C(SN)=C(/N)C(F)(F)F
InChIInChI=1S/C16H17Cl2F3N6OS/c1-8-10(6-24-25-7-13(29-23)14(22)16(19,20)21)15(27(2)26-8)28-12-4-3-9(17)5-11(12)18/h3-6,25H,7,22-23H2,1-2H3/b14-13-,24-6+
InChIKeyJIJMUMLSLICXJI-KFLPVJILSA-N
MW469.32 g/mol
LogP4.09
Rot. Bonds7

About S-[(Z)-3-amino-1-[(2E)-2-[[5-(2,4-dichlorophenoxy)-1,3-dimethylpyrazol-4-yl]methylidene]hydrazinyl]-4,4,4-trifluorobut-2-en-2-yl]thiohydroxylamine

S-[(Z)-3-amino-1-[(2E)-2-[[5-(2,4-dichlorophenoxy)-1,3-dimethylpyrazol-4-yl]methylidene]hydrazinyl]-4,4,4-trifluorobut-2-en-2-yl]thiohydroxylamine (PubChem CID 166922757) has the molecular formula C16H17Cl2F3N6OS and a molecular weight of 469.32 g/mol. Its IUPAC name is S-[(Z)-3-amino-1-[(2E)-2-[[5-(2,4-dichlorophenoxy)-1,3-dimethylpyrazol-4-yl]methylidene]hydrazinyl]-4,4,4-trifluorobut-2-en-2-yl]thiohydroxylamine.

Molecular Properties

Compound NameS-[(Z)-3-amino-1-[(2E)-2-[[5-(2,4-dichlorophenoxy)-1,3-dimethylpyrazol-4-yl]methylidene]hydrazinyl]-4,4,4-trifluorobut-2-en-2-yl]thiohydroxylamine
PubChem CID166922757
Molecular FormulaC16H17Cl2F3N6OS
Molecular Weight469.32 g/mol
Exact Mass468.05
IUPAC NameS-[(Z)-3-amino-1-[(2E)-2-[[5-(2,4-dichlorophenoxy)-1,3-dimethylpyrazol-4-yl]methylidene]hydrazinyl]-4,4,4-trifluorobut-2-en-2-yl]thiohydroxylamine
SMILESCc1nn(C)c(Oc2ccc(Cl)cc2Cl)c1/C=N/NC/C(SN)=C(/N)C(F)(F)F
InChIInChI=1S/C16H17Cl2F3N6OS/c1-8-10(6-24-25-7-13(29-23)14(22)16(19,20)21)15(27(2)26-8)28-12-4-3-9(17)5-11(12)18/h3-6,25H,7,22-23H2,1-2H3/b14-13-,24-6+
InChIKeyJIJMUMLSLICXJI-KFLPVJILSA-N
XLogP4.09
TPSA103.48 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.32
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[(Z)-3-amino-1-[(2E)-2-[[5-(2,4-dichlorophenoxy)-1,3-dimethylpyrazol-4-yl]methylidene]hydrazinyl]-4,4,4-trifluorobut-2-en-2-yl]thiohydroxylamine?
The IUPAC name of S-[(Z)-3-amino-1-[(2E)-2-[[5-(2,4-dichlorophenoxy)-1,3-dimethylpyrazol-4-yl]methylidene]hydrazinyl]-4,4,4-trifluorobut-2-en-2-yl]thiohydroxylamine (CID 166922757) is S-[(Z)-3-amino-1-[(2E)-2-[[5-(2,4-dichlorophenoxy)-1,3-dimethylpyrazol-4-yl]methylidene]hydrazinyl]-4,4,4-trifluorobut-2-en-2-yl]thiohydroxylamine.
What is the SMILES notation for S-[(Z)-3-amino-1-[(2E)-2-[[5-(2,4-dichlorophenoxy)-1,3-dimethylpyrazol-4-yl]methylidene]hydrazinyl]-4,4,4-trifluorobut-2-en-2-yl]thiohydroxylamine?
The canonical SMILES for S-[(Z)-3-amino-1-[(2E)-2-[[5-(2,4-dichlorophenoxy)-1,3-dimethylpyrazol-4-yl]methylidene]hydrazinyl]-4,4,4-trifluorobut-2-en-2-yl]thiohydroxylamine is Cc1nn(C)c(Oc2ccc(Cl)cc2Cl)c1/C=N/NC/C(SN)=C(/N)C(F)(F)F.
What is the InChIKey of S-[(Z)-3-amino-1-[(2E)-2-[[5-(2,4-dichlorophenoxy)-1,3-dimethylpyrazol-4-yl]methylidene]hydrazinyl]-4,4,4-trifluorobut-2-en-2-yl]thiohydroxylamine?
The InChIKey is JIJMUMLSLICXJI-KFLPVJILSA-N. The full InChI is InChI=1S/C16H17Cl2F3N6OS/c1-8-10(6-24-25-7-13(29-23)14(22)16(19,20)21)15(27(2)26-8)28-12-4-3-9(17)5-11(12)18/h3-6,25H,7,22-23H2,1-2H3/b14-13-,24-6+.
What are the key properties of S-[(Z)-3-amino-1-[(2E)-2-[[5-(2,4-dichlorophenoxy)-1,3-dimethylpyrazol-4-yl]methylidene]hydrazinyl]-4,4,4-trifluorobut-2-en-2-yl]thiohydroxylamine?
S-[(Z)-3-amino-1-[(2E)-2-[[5-(2,4-dichlorophenoxy)-1,3-dimethylpyrazol-4-yl]methylidene]hydrazinyl]-4,4,4-trifluorobut-2-en-2-yl]thiohydroxylamine has a molecular weight of 469.32 g/mol, XLogP of 4.09, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(Z)-3-amino-1-[(2E)-2-[[5-(2,4-dichlorophenoxy)-1,3-dimethylpyrazol-4-yl]methylidene]hydrazinyl]-4,4,4-trifluorobut-2-en-2-yl]thiohydroxylamine is sourced from PubChem (CID 166922757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).