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

C13H12F3N3S — CID 562668

IUPACN'-(1-benzylsulfanyl-2-cyano-3,3,3-trifluoroprop-1-enyl)ethanimidamide
SMILESCC(N)=NC(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)
InChIKeyBTVUYJYNKPMMDB-UHFFFAOYSA-N
MW299.32 g/mol
LogP3.59
Rot. Bonds4

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

N'-(1-benzylsulfanyl-2-cyano-3,3,3-trifluoroprop-1-enyl)ethanimidamide (PubChem CID 562668) has the molecular formula C13H12F3N3S and a molecular weight of 299.32 g/mol. Its IUPAC name is N'-(1-benzylsulfanyl-2-cyano-3,3,3-trifluoroprop-1-enyl)ethanimidamide.

Molecular Properties

Compound NameN'-(1-benzylsulfanyl-2-cyano-3,3,3-trifluoroprop-1-enyl)ethanimidamide
PubChem CID562668
Molecular FormulaC13H12F3N3S
Molecular Weight299.32 g/mol
Exact Mass299.07
IUPAC NameN'-(1-benzylsulfanyl-2-cyano-3,3,3-trifluoroprop-1-enyl)ethanimidamide
SMILESCC(N)=NC(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)
InChIKeyBTVUYJYNKPMMDB-UHFFFAOYSA-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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Related Compounds

N-(1-Amino-ethylidene)-2-cyano-3,3,3-trifluoro-propenimidothioic acid benzyl ester
CID 6380819
N'-[(Z)-1-butylsulfanyl-2-cyano-3,3,3-trifluoroprop-1-enyl]benzenecarboximidamide
CID 134921041
(1Z)-N'-[(1Z)-1-(benzylsulfanyl)-2-cyano-3,3,3-trifluoroprop-1-en-1-yl]-2,2,2-trifluoroethanimidamide
CID 9602240
(2,6-difluorophenyl)methyl N-(1-aminoethylidene)carbamimidothioate
CID 90973033
N'-(1-benzylsulfanyl-2-cyano-3,3,3-trifluoroprop-1-enyl)-2,2,2-trifluoroethanimidamide
CID 561482
N'-[(E)-1-benzylsulfanyl-2-cyano-3,3,3-trifluoroprop-1-enyl]-2,2,2-trifluoroethanimidamide
CID 1876581
N'-[(Z)-1-benzylsulfanyl-2-cyano-3,3,3-trifluoroprop-1-enyl]-2,2,2-trifluoroethanimidamide
CID 1876583
N'-[(Z)-1-benzylsulfanyl-2-cyano-3,3,3-trifluoroprop-1-enyl]ethanimidamide
CID 1881090
(1E)-N'-[(1Z)-1-(benzylsulfanyl)-2-cyano-3,3,3-trifluoroprop-1-en-1-yl]ethanimidamide
CID 5368501
benzyl (NZ)-N-(1-aminoethylidene)carbamimidothioate
CID 59411814
benzyl N-(1-aminoethylidene)carbamimidothioate
CID 72277183

Frequently Asked Questions

What is the IUPAC name of N'-(1-benzylsulfanyl-2-cyano-3,3,3-trifluoroprop-1-enyl)ethanimidamide?
The IUPAC name of N'-(1-benzylsulfanyl-2-cyano-3,3,3-trifluoroprop-1-enyl)ethanimidamide (CID 562668) is N'-(1-benzylsulfanyl-2-cyano-3,3,3-trifluoroprop-1-enyl)ethanimidamide.
What is the SMILES notation for N'-(1-benzylsulfanyl-2-cyano-3,3,3-trifluoroprop-1-enyl)ethanimidamide?
The canonical SMILES for N'-(1-benzylsulfanyl-2-cyano-3,3,3-trifluoroprop-1-enyl)ethanimidamide is CC(N)=NC(SCc1ccccc1)=C(C#N)C(F)(F)F.
What is the InChIKey of N'-(1-benzylsulfanyl-2-cyano-3,3,3-trifluoroprop-1-enyl)ethanimidamide?
The InChIKey is BTVUYJYNKPMMDB-UHFFFAOYSA-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).
What are the key properties of N'-(1-benzylsulfanyl-2-cyano-3,3,3-trifluoroprop-1-enyl)ethanimidamide?
N'-(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'-(1-benzylsulfanyl-2-cyano-3,3,3-trifluoroprop-1-enyl)ethanimidamide is sourced from PubChem (CID 562668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).