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

C15H16F3N3S — CID 12008573

IUPACN'-[(Z)-1-tert-butylsulfanyl-2-cyano-3,3,3-trifluoroprop-1-enyl]benzenecarboximidamide
SMILESCC(C)(C)SC(/N=C(\N)c1ccccc1)=C(/C#N)C(F)(F)F
InChIInChI=1S/C15H16F3N3S/c1-14(2,3)22-13(11(9-19)15(16,17)18)21-12(20)10-7-5-4-6-8-10/h4-8H,1-3H3,(H2,20,21)/b13-11-
InChIKeyKIYFWNVYVBXCBG-QBFSEMIESA-N
MW327.38 g/mol
LogP4.22
Rot. Bonds3

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

N'-[(Z)-1-tert-butylsulfanyl-2-cyano-3,3,3-trifluoroprop-1-enyl]benzenecarboximidamide (PubChem CID 12008573) has the molecular formula C15H16F3N3S and a molecular weight of 327.38 g/mol. Its IUPAC name is N'-[(Z)-1-tert-butylsulfanyl-2-cyano-3,3,3-trifluoroprop-1-enyl]benzenecarboximidamide.

Molecular Properties

Compound NameN'-[(Z)-1-tert-butylsulfanyl-2-cyano-3,3,3-trifluoroprop-1-enyl]benzenecarboximidamide
PubChem CID12008573
Molecular FormulaC15H16F3N3S
Molecular Weight327.38 g/mol
Exact Mass327.10
IUPAC NameN'-[(Z)-1-tert-butylsulfanyl-2-cyano-3,3,3-trifluoroprop-1-enyl]benzenecarboximidamide
SMILESCC(C)(C)SC(/N=C(\N)c1ccccc1)=C(/C#N)C(F)(F)F
InChIInChI=1S/C15H16F3N3S/c1-14(2,3)22-13(11(9-19)15(16,17)18)21-12(20)10-7-5-4-6-8-10/h4-8H,1-3H3,(H2,20,21)/b13-11-
InChIKeyKIYFWNVYVBXCBG-QBFSEMIESA-N
XLogP4.22
TPSA62.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
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': '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'-[(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
N'-[(1Z)-1-(benzylsulfanyl)-2-cyano-3,3,3-trifluoroprop-1-en-1-yl]benzenecarboximidamide
CID 9602468
N-[amino-(4-fluorophenyl)methylidene]ethanethioamide
CID 144541747
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]benzenecarboximidamide
CID 1881260
N-(1-amino-2,2,2-trifluoroethylidene)-N'-(2-methylpropyl)benzenecarboximidamide
CID 142967034
N-[amino-(3-fluorophenyl)methylidene]ethanethioamide
CID 178138857
ethyl (NZ)-N-[amino(phenyl)methylidene]carbamodithioate
CID 169015855
ethyl N-[amino(phenyl)methylidene]carbamodithioate
CID 174055127
N'-(2-ethyl-2-methylsulfanylbutyl)benzenecarboximidamide
CID 103734513
N'-(2-methyl-2-methylsulfanylpropyl)benzenecarboximidamide
CID 115679588

Frequently Asked Questions

What is the IUPAC name of N'-[(Z)-1-tert-butylsulfanyl-2-cyano-3,3,3-trifluoroprop-1-enyl]benzenecarboximidamide?
The IUPAC name of N'-[(Z)-1-tert-butylsulfanyl-2-cyano-3,3,3-trifluoroprop-1-enyl]benzenecarboximidamide (CID 12008573) is N'-[(Z)-1-tert-butylsulfanyl-2-cyano-3,3,3-trifluoroprop-1-enyl]benzenecarboximidamide.
What is the SMILES notation for N'-[(Z)-1-tert-butylsulfanyl-2-cyano-3,3,3-trifluoroprop-1-enyl]benzenecarboximidamide?
The canonical SMILES for N'-[(Z)-1-tert-butylsulfanyl-2-cyano-3,3,3-trifluoroprop-1-enyl]benzenecarboximidamide is CC(C)(C)SC(/N=C(\N)c1ccccc1)=C(/C#N)C(F)(F)F.
What is the InChIKey of N'-[(Z)-1-tert-butylsulfanyl-2-cyano-3,3,3-trifluoroprop-1-enyl]benzenecarboximidamide?
The InChIKey is KIYFWNVYVBXCBG-QBFSEMIESA-N. The full InChI is InChI=1S/C15H16F3N3S/c1-14(2,3)22-13(11(9-19)15(16,17)18)21-12(20)10-7-5-4-6-8-10/h4-8H,1-3H3,(H2,20,21)/b13-11-.
What are the key properties of N'-[(Z)-1-tert-butylsulfanyl-2-cyano-3,3,3-trifluoroprop-1-enyl]benzenecarboximidamide?
N'-[(Z)-1-tert-butylsulfanyl-2-cyano-3,3,3-trifluoroprop-1-enyl]benzenecarboximidamide has a molecular weight of 327.38 g/mol, XLogP of 4.22, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(Z)-1-tert-butylsulfanyl-2-cyano-3,3,3-trifluoroprop-1-enyl]benzenecarboximidamide is sourced from PubChem (CID 12008573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).