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

C13H9F6N3S — CID 561482

IUPACN'-(1-benzylsulfanyl-2-cyano-3,3,3-trifluoroprop-1-enyl)-2,2,2-trifluoroethanimidamide
SMILESN#CC(=C(N=C(N)C(F)(F)F)SCc1ccccc1)C(F)(F)F
InChIInChI=1S/C13H9F6N3S/c14-12(15,16)9(6-20)10(22-11(21)13(17,18)19)23-7-8-4-2-1-3-5-8/h1-5H,7H2,(H2,21,22)
InChIKeyATWVFNYZCSJTPQ-UHFFFAOYSA-N
MW353.29 g/mol
LogP4.14
Rot. Bonds4

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

N'-(1-benzylsulfanyl-2-cyano-3,3,3-trifluoroprop-1-enyl)-2,2,2-trifluoroethanimidamide (PubChem CID 561482) has the molecular formula C13H9F6N3S and a molecular weight of 353.29 g/mol. Its IUPAC name is N'-(1-benzylsulfanyl-2-cyano-3,3,3-trifluoroprop-1-enyl)-2,2,2-trifluoroethanimidamide.

Molecular Properties

Compound NameN'-(1-benzylsulfanyl-2-cyano-3,3,3-trifluoroprop-1-enyl)-2,2,2-trifluoroethanimidamide
PubChem CID561482
Molecular FormulaC13H9F6N3S
Molecular Weight353.29 g/mol
Exact Mass353.04
IUPAC NameN'-(1-benzylsulfanyl-2-cyano-3,3,3-trifluoroprop-1-enyl)-2,2,2-trifluoroethanimidamide
SMILESN#CC(=C(N=C(N)C(F)(F)F)SCc1ccccc1)C(F)(F)F
InChIInChI=1S/C13H9F6N3S/c14-12(15,16)9(6-20)10(22-11(21)13(17,18)19)23-7-8-4-2-1-3-5-8/h1-5H,7H2,(H2,21,22)
InChIKeyATWVFNYZCSJTPQ-UHFFFAOYSA-N
XLogP4.14
TPSA62.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.29
LogP ≤ 54.14
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
N'-[(Z)-1-benzylsulfanyl-2-cyano-3,3,3-trifluoroprop-1-enyl]benzenecarboximidamide
CID 1881262
(1Z)-N'-[(1Z)-1-(benzylsulfanyl)-2-cyano-3,3,3-trifluoroprop-1-en-1-yl]-2,2,2-trifluoroethanimidamide
CID 9602240
N'-[(1Z)-1-(benzylsulfanyl)-2-cyano-3,3,3-trifluoroprop-1-en-1-yl]benzenecarboximidamide
CID 9602468
(2,6-difluorophenyl)methyl N-(1-aminoethylidene)carbamimidothioate
CID 90973033
N'-(1-benzylsulfanyl-2-cyano-3,3,3-trifluoroprop-1-enyl)ethanimidamide
CID 562668
N'-(1-benzylsulfanyl-2-cyano-3,3,3-trifluoroprop-1-enyl)benzenecarboximidamide
CID 568877
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
N'-[(E)-1-benzylsulfanyl-2-cyano-3,3,3-trifluoroprop-1-enyl]benzenecarboximidamide
CID 1881260

Frequently Asked Questions

What is the IUPAC name of N'-(1-benzylsulfanyl-2-cyano-3,3,3-trifluoroprop-1-enyl)-2,2,2-trifluoroethanimidamide?
The IUPAC name of N'-(1-benzylsulfanyl-2-cyano-3,3,3-trifluoroprop-1-enyl)-2,2,2-trifluoroethanimidamide (CID 561482) is N'-(1-benzylsulfanyl-2-cyano-3,3,3-trifluoroprop-1-enyl)-2,2,2-trifluoroethanimidamide.
What is the SMILES notation for N'-(1-benzylsulfanyl-2-cyano-3,3,3-trifluoroprop-1-enyl)-2,2,2-trifluoroethanimidamide?
The canonical SMILES for N'-(1-benzylsulfanyl-2-cyano-3,3,3-trifluoroprop-1-enyl)-2,2,2-trifluoroethanimidamide is N#CC(=C(N=C(N)C(F)(F)F)SCc1ccccc1)C(F)(F)F.
What is the InChIKey of N'-(1-benzylsulfanyl-2-cyano-3,3,3-trifluoroprop-1-enyl)-2,2,2-trifluoroethanimidamide?
The InChIKey is ATWVFNYZCSJTPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F6N3S/c14-12(15,16)9(6-20)10(22-11(21)13(17,18)19)23-7-8-4-2-1-3-5-8/h1-5H,7H2,(H2,21,22).
What are the key properties of N'-(1-benzylsulfanyl-2-cyano-3,3,3-trifluoroprop-1-enyl)-2,2,2-trifluoroethanimidamide?
N'-(1-benzylsulfanyl-2-cyano-3,3,3-trifluoroprop-1-enyl)-2,2,2-trifluoroethanimidamide has a molecular weight of 353.29 g/mol, XLogP of 4.14, 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)-2,2,2-trifluoroethanimidamide is sourced from PubChem (CID 561482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).