N'-[(Z)-1-butylsulfanyl-2-cyano-3,3,3-trifluoroprop-1-enyl]benzenecarboximidamide

C15H16F3N3S — CID 134921041

IUPACN'-[(Z)-1-butylsulfanyl-2-cyano-3,3,3-trifluoroprop-1-enyl]benzenecarboximidamide
SMILESCCCCSC(/N=C(\N)c1ccccc1)=C(/C#N)C(F)(F)F
InChIInChI=1S/C15H16F3N3S/c1-2-3-9-22-14(12(10-19)15(16,17)18)21-13(20)11-7-5-4-6-8-11/h4-8H,2-3,9H2,1H3,(H2,20,21)/b14-12-
InChIKeyOAFVXYMONXMZTL-OWBHPGMISA-N
MW327.38 g/mol
LogP4.22
Rot. Bonds6

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

N'-[(Z)-1-butylsulfanyl-2-cyano-3,3,3-trifluoroprop-1-enyl]benzenecarboximidamide (PubChem CID 134921041) has the molecular formula C15H16F3N3S and a molecular weight of 327.38 g/mol. Its IUPAC name is N'-[(Z)-1-butylsulfanyl-2-cyano-3,3,3-trifluoroprop-1-enyl]benzenecarboximidamide.

Molecular Properties

Compound NameN'-[(Z)-1-butylsulfanyl-2-cyano-3,3,3-trifluoroprop-1-enyl]benzenecarboximidamide
PubChem CID134921041
Molecular FormulaC15H16F3N3S
Molecular Weight327.38 g/mol
Exact Mass327.10
IUPAC NameN'-[(Z)-1-butylsulfanyl-2-cyano-3,3,3-trifluoroprop-1-enyl]benzenecarboximidamide
SMILESCCCCSC(/N=C(\N)c1ccccc1)=C(/C#N)C(F)(F)F
InChIInChI=1S/C15H16F3N3S/c1-2-3-9-22-14(12(10-19)15(16,17)18)21-13(20)11-7-5-4-6-8-11/h4-8H,2-3,9H2,1H3,(H2,20,21)/b14-12-
InChIKeyOAFVXYMONXMZTL-OWBHPGMISA-N
XLogP4.22
TPSA62.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-tert-butylsulfanyl-2-cyano-3,3,3-trifluoroprop-1-enyl]benzenecarboximidamide
CID 12008573
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'-cyano-N-(ethyl-imino-methyl-lambda6-sulfanylidene)benzenecarboximidamide
CID 14145693
N'-(1-benzylsulfanyl-2-cyano-3,3,3-trifluoroprop-1-enyl)-2,2,2-trifluoroethanimidamide
CID 561482
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

Frequently Asked Questions

What is the IUPAC name of N'-[(Z)-1-butylsulfanyl-2-cyano-3,3,3-trifluoroprop-1-enyl]benzenecarboximidamide?
The IUPAC name of N'-[(Z)-1-butylsulfanyl-2-cyano-3,3,3-trifluoroprop-1-enyl]benzenecarboximidamide (CID 134921041) is N'-[(Z)-1-butylsulfanyl-2-cyano-3,3,3-trifluoroprop-1-enyl]benzenecarboximidamide.
What is the SMILES notation for N'-[(Z)-1-butylsulfanyl-2-cyano-3,3,3-trifluoroprop-1-enyl]benzenecarboximidamide?
The canonical SMILES for N'-[(Z)-1-butylsulfanyl-2-cyano-3,3,3-trifluoroprop-1-enyl]benzenecarboximidamide is CCCCSC(/N=C(\N)c1ccccc1)=C(/C#N)C(F)(F)F.
What is the InChIKey of N'-[(Z)-1-butylsulfanyl-2-cyano-3,3,3-trifluoroprop-1-enyl]benzenecarboximidamide?
The InChIKey is OAFVXYMONXMZTL-OWBHPGMISA-N. The full InChI is InChI=1S/C15H16F3N3S/c1-2-3-9-22-14(12(10-19)15(16,17)18)21-13(20)11-7-5-4-6-8-11/h4-8H,2-3,9H2,1H3,(H2,20,21)/b14-12-.
What are the key properties of N'-[(Z)-1-butylsulfanyl-2-cyano-3,3,3-trifluoroprop-1-enyl]benzenecarboximidamide?
N'-[(Z)-1-butylsulfanyl-2-cyano-3,3,3-trifluoroprop-1-enyl]benzenecarboximidamide has a molecular weight of 327.38 g/mol, XLogP of 4.22, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(Z)-1-butylsulfanyl-2-cyano-3,3,3-trifluoroprop-1-enyl]benzenecarboximidamide is sourced from PubChem (CID 134921041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).