N'-[(Z)-1-benzylsulfanyl-2-cyano-3,3,3-trifluoroprop-1-enyl]ethanimidamide

C13H12F3N3S — CID 5368501

IUPACN'-[(Z)-1-benzylsulfanyl-2-cyano-3,3,3-trifluoroprop-1-enyl]ethanimidamide
SMILESC/C(N)=N\C(SCc1ccccc1)=C(/C#N)C(F)(F)F
InChIInChI=1S/C13H12F3N3S/c1-9(18)19-12(11(7-17)13(14,15)16)20-8-10-5-3-2-4-6-10/h2-6H,8H2,1H3,(H2,18,19)/b12-11-
InChIKeyBTVUYJYNKPMMDB-QXMHVHEDSA-N
MW299.32 g/mol
LogP3.59
Rot. Bonds4

About N'-[(Z)-1-benzylsulfanyl-2-cyano-3,3,3-trifluoroprop-1-enyl]ethanimidamide

N'-[(Z)-1-benzylsulfanyl-2-cyano-3,3,3-trifluoroprop-1-enyl]ethanimidamide (PubChem CID 5368501) has the molecular formula C13H12F3N3S and a molecular weight of 299.32 g/mol. Its IUPAC name is N'-[(Z)-1-benzylsulfanyl-2-cyano-3,3,3-trifluoroprop-1-enyl]ethanimidamide.

Molecular Properties

Compound NameN'-[(Z)-1-benzylsulfanyl-2-cyano-3,3,3-trifluoroprop-1-enyl]ethanimidamide
PubChem CID5368501
Molecular FormulaC13H12F3N3S
Molecular Weight299.32 g/mol
Exact Mass299.07
IUPAC NameN'-[(Z)-1-benzylsulfanyl-2-cyano-3,3,3-trifluoroprop-1-enyl]ethanimidamide
SMILESC/C(N)=N\C(SCc1ccccc1)=C(/C#N)C(F)(F)F
InChIInChI=1S/C13H12F3N3S/c1-9(18)19-12(11(7-17)13(14,15)16)20-8-10-5-3-2-4-6-10/h2-6H,8H2,1H3,(H2,18,19)/b12-11-
InChIKeyBTVUYJYNKPMMDB-QXMHVHEDSA-N
XLogP3.59
TPSA62.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.32
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'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 N'-[(Z)-1-benzylsulfanyl-2-cyano-3,3,3-trifluoroprop-1-enyl]ethanimidamide?
The IUPAC name of N'-[(Z)-1-benzylsulfanyl-2-cyano-3,3,3-trifluoroprop-1-enyl]ethanimidamide (CID 5368501) is N'-[(Z)-1-benzylsulfanyl-2-cyano-3,3,3-trifluoroprop-1-enyl]ethanimidamide.
What is the SMILES notation for N'-[(Z)-1-benzylsulfanyl-2-cyano-3,3,3-trifluoroprop-1-enyl]ethanimidamide?
The canonical SMILES for N'-[(Z)-1-benzylsulfanyl-2-cyano-3,3,3-trifluoroprop-1-enyl]ethanimidamide is C/C(N)=N\C(SCc1ccccc1)=C(/C#N)C(F)(F)F.
What is the InChIKey of N'-[(Z)-1-benzylsulfanyl-2-cyano-3,3,3-trifluoroprop-1-enyl]ethanimidamide?
The InChIKey is BTVUYJYNKPMMDB-QXMHVHEDSA-N. The full InChI is InChI=1S/C13H12F3N3S/c1-9(18)19-12(11(7-17)13(14,15)16)20-8-10-5-3-2-4-6-10/h2-6H,8H2,1H3,(H2,18,19)/b12-11-.
What are the key properties of N'-[(Z)-1-benzylsulfanyl-2-cyano-3,3,3-trifluoroprop-1-enyl]ethanimidamide?
N'-[(Z)-1-benzylsulfanyl-2-cyano-3,3,3-trifluoroprop-1-enyl]ethanimidamide has a molecular weight of 299.32 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(Z)-1-benzylsulfanyl-2-cyano-3,3,3-trifluoroprop-1-enyl]ethanimidamide is sourced from PubChem (CID 5368501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).