1-[4-(methylaminomethyl)phenyl]ethenyl (2Z)-6-(3-fluoro-4-propan-2-ylsulfanylphenyl)-3-methylpyrazine-2-carbohydrazonate

C25H28FN5OS — CID 89062532

IUPAC1-[4-(methylaminomethyl)phenyl]ethenyl (2Z)-6-(3-fluoro-4-propan-2-ylsulfanylphenyl)-3-methylpyrazine-2-carbohydrazonate
SMILESC=C(O/C(=N\N)c1nc(-c2ccc(SC(C)C)c(F)c2)cnc1C)c1ccc(CNC)cc1
InChIInChI=1S/C25H28FN5OS/c1-15(2)33-23-11-10-20(12-21(23)26)22-14-29-16(3)24(30-22)25(31-27)32-17(4)19-8-6-18(7-9-19)13-28-5/h6-12,14-15,28H,4,13,27H2,1-3,5H3/b31-25-
InChIKeyJBANIQQAZQUXGZ-GDWJVWIDSA-N
MW465.60 g/mol
LogP5.12
Rot. Bonds8

About 1-[4-(methylaminomethyl)phenyl]ethenyl (2Z)-6-(3-fluoro-4-propan-2-ylsulfanylphenyl)-3-methylpyrazine-2-carbohydrazonate

1-[4-(methylaminomethyl)phenyl]ethenyl (2Z)-6-(3-fluoro-4-propan-2-ylsulfanylphenyl)-3-methylpyrazine-2-carbohydrazonate (PubChem CID 89062532) has the molecular formula C25H28FN5OS and a molecular weight of 465.60 g/mol. Its IUPAC name is 1-[4-(methylaminomethyl)phenyl]ethenyl (2Z)-6-(3-fluoro-4-propan-2-ylsulfanylphenyl)-3-methylpyrazine-2-carbohydrazonate.

Molecular Properties

Compound Name1-[4-(methylaminomethyl)phenyl]ethenyl (2Z)-6-(3-fluoro-4-propan-2-ylsulfanylphenyl)-3-methylpyrazine-2-carbohydrazonate
PubChem CID89062532
Molecular FormulaC25H28FN5OS
Molecular Weight465.60 g/mol
Exact Mass465.20
IUPAC Name1-[4-(methylaminomethyl)phenyl]ethenyl (2Z)-6-(3-fluoro-4-propan-2-ylsulfanylphenyl)-3-methylpyrazine-2-carbohydrazonate
SMILESC=C(O/C(=N\N)c1nc(-c2ccc(SC(C)C)c(F)c2)cnc1C)c1ccc(CNC)cc1
InChIInChI=1S/C25H28FN5OS/c1-15(2)33-23-11-10-20(12-21(23)26)22-14-29-16(3)24(30-22)25(31-27)32-17(4)19-8-6-18(7-9-19)13-28-5/h6-12,14-15,28H,4,13,27H2,1-3,5H3/b31-25-
InChIKeyJBANIQQAZQUXGZ-GDWJVWIDSA-N
XLogP5.12
TPSA85.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.60
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(methylaminomethyl)phenyl]ethenyl (2Z)-6-(3-fluoro-4-propan-2-ylsulfanylphenyl)-3-methylpyrazine-2-carbohydrazonate?
The IUPAC name of 1-[4-(methylaminomethyl)phenyl]ethenyl (2Z)-6-(3-fluoro-4-propan-2-ylsulfanylphenyl)-3-methylpyrazine-2-carbohydrazonate (CID 89062532) is 1-[4-(methylaminomethyl)phenyl]ethenyl (2Z)-6-(3-fluoro-4-propan-2-ylsulfanylphenyl)-3-methylpyrazine-2-carbohydrazonate.
What is the SMILES notation for 1-[4-(methylaminomethyl)phenyl]ethenyl (2Z)-6-(3-fluoro-4-propan-2-ylsulfanylphenyl)-3-methylpyrazine-2-carbohydrazonate?
The canonical SMILES for 1-[4-(methylaminomethyl)phenyl]ethenyl (2Z)-6-(3-fluoro-4-propan-2-ylsulfanylphenyl)-3-methylpyrazine-2-carbohydrazonate is C=C(O/C(=N\N)c1nc(-c2ccc(SC(C)C)c(F)c2)cnc1C)c1ccc(CNC)cc1.
What is the InChIKey of 1-[4-(methylaminomethyl)phenyl]ethenyl (2Z)-6-(3-fluoro-4-propan-2-ylsulfanylphenyl)-3-methylpyrazine-2-carbohydrazonate?
The InChIKey is JBANIQQAZQUXGZ-GDWJVWIDSA-N. The full InChI is InChI=1S/C25H28FN5OS/c1-15(2)33-23-11-10-20(12-21(23)26)22-14-29-16(3)24(30-22)25(31-27)32-17(4)19-8-6-18(7-9-19)13-28-5/h6-12,14-15,28H,4,13,27H2,1-3,5H3/b31-25-.
What are the key properties of 1-[4-(methylaminomethyl)phenyl]ethenyl (2Z)-6-(3-fluoro-4-propan-2-ylsulfanylphenyl)-3-methylpyrazine-2-carbohydrazonate?
1-[4-(methylaminomethyl)phenyl]ethenyl (2Z)-6-(3-fluoro-4-propan-2-ylsulfanylphenyl)-3-methylpyrazine-2-carbohydrazonate has a molecular weight of 465.60 g/mol, XLogP of 5.12, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(methylaminomethyl)phenyl]ethenyl (2Z)-6-(3-fluoro-4-propan-2-ylsulfanylphenyl)-3-methylpyrazine-2-carbohydrazonate is sourced from PubChem (CID 89062532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).