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

C18H14F3N3S — CID 568877

IUPACN'-(1-benzylsulfanyl-2-cyano-3,3,3-trifluoroprop-1-enyl)benzenecarboximidamide
SMILESN#CC(=C(N=C(N)c1ccccc1)SCc1ccccc1)C(F)(F)F
InChIInChI=1S/C18H14F3N3S/c19-18(20,21)15(11-22)17(25-12-13-7-3-1-4-8-13)24-16(23)14-9-5-2-6-10-14/h1-10H,12H2,(H2,23,24)
InChIKeyOLPYPYMUUXWOAF-UHFFFAOYSA-N
MW361.39 g/mol
LogP4.62
Rot. Bonds5

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

N'-(1-benzylsulfanyl-2-cyano-3,3,3-trifluoroprop-1-enyl)benzenecarboximidamide (PubChem CID 568877) has the molecular formula C18H14F3N3S and a molecular weight of 361.39 g/mol. Its IUPAC name is N'-(1-benzylsulfanyl-2-cyano-3,3,3-trifluoroprop-1-enyl)benzenecarboximidamide.

Molecular Properties

Compound NameN'-(1-benzylsulfanyl-2-cyano-3,3,3-trifluoroprop-1-enyl)benzenecarboximidamide
PubChem CID568877
Molecular FormulaC18H14F3N3S
Molecular Weight361.39 g/mol
Exact Mass361.09
IUPAC NameN'-(1-benzylsulfanyl-2-cyano-3,3,3-trifluoroprop-1-enyl)benzenecarboximidamide
SMILESN#CC(=C(N=C(N)c1ccccc1)SCc1ccccc1)C(F)(F)F
InChIInChI=1S/C18H14F3N3S/c19-18(20,21)15(11-22)17(25-12-13-7-3-1-4-8-13)24-16(23)14-9-5-2-6-10-14/h1-10H,12H2,(H2,23,24)
InChIKeyOLPYPYMUUXWOAF-UHFFFAOYSA-N
XLogP4.62
TPSA62.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.39
LogP ≤ 54.62
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

4-(Benzylthio)-6-mercapto-2-phenyl-5-pyrimidinecarbonitrile
CID 3005241
N'-[(Z)-1-tert-butylsulfanyl-2-cyano-3,3,3-trifluoroprop-1-enyl]benzenecarboximidamide
CID 12008573
N'-[(Z)-1-butylsulfanyl-2-cyano-3,3,3-trifluoroprop-1-enyl]benzenecarboximidamide
CID 134921041
benzyl (NZ)-N-[amino(phenyl)methylidene]carbamodithioate
CID 134831226
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
N-(benzyl-imino-methyl-lambda6-sulfanylidene)-N'-cyanobenzenecarboximidamide
CID 14002378
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'-[(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)benzenecarboximidamide?
The IUPAC name of N'-(1-benzylsulfanyl-2-cyano-3,3,3-trifluoroprop-1-enyl)benzenecarboximidamide (CID 568877) is N'-(1-benzylsulfanyl-2-cyano-3,3,3-trifluoroprop-1-enyl)benzenecarboximidamide.
What is the SMILES notation for N'-(1-benzylsulfanyl-2-cyano-3,3,3-trifluoroprop-1-enyl)benzenecarboximidamide?
The canonical SMILES for N'-(1-benzylsulfanyl-2-cyano-3,3,3-trifluoroprop-1-enyl)benzenecarboximidamide is N#CC(=C(N=C(N)c1ccccc1)SCc1ccccc1)C(F)(F)F.
What is the InChIKey of N'-(1-benzylsulfanyl-2-cyano-3,3,3-trifluoroprop-1-enyl)benzenecarboximidamide?
The InChIKey is OLPYPYMUUXWOAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N3S/c19-18(20,21)15(11-22)17(25-12-13-7-3-1-4-8-13)24-16(23)14-9-5-2-6-10-14/h1-10H,12H2,(H2,23,24).
What are the key properties of N'-(1-benzylsulfanyl-2-cyano-3,3,3-trifluoroprop-1-enyl)benzenecarboximidamide?
N'-(1-benzylsulfanyl-2-cyano-3,3,3-trifluoroprop-1-enyl)benzenecarboximidamide has a molecular weight of 361.39 g/mol, XLogP of 4.62, 5 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)benzenecarboximidamide is sourced from PubChem (CID 568877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).