2-cyano-3-[4-(difluoromethoxy)phenyl]prop-2-enethioamide

C11H8F2N2OS — CID 5070292

IUPAC2-cyano-3-[4-(difluoromethoxy)phenyl]prop-2-enethioamide
SMILESN#CC(=Cc1ccc(OC(F)F)cc1)C(N)=S
InChIInChI=1S/C11H8F2N2OS/c12-11(13)16-9-3-1-7(2-4-9)5-8(6-14)10(15)17/h1-5,11H,(H2,15,17)
InChIKeyVUNZSSAALVNWBV-UHFFFAOYSA-N
MW254.26 g/mol
LogP2.48
Rot. Bonds4

About 2-cyano-3-[4-(difluoromethoxy)phenyl]prop-2-enethioamide

2-cyano-3-[4-(difluoromethoxy)phenyl]prop-2-enethioamide (PubChem CID 5070292) has the molecular formula C11H8F2N2OS and a molecular weight of 254.26 g/mol. Its IUPAC name is 2-cyano-3-[4-(difluoromethoxy)phenyl]prop-2-enethioamide.

Molecular Properties

Compound Name2-cyano-3-[4-(difluoromethoxy)phenyl]prop-2-enethioamide
PubChem CID5070292
Molecular FormulaC11H8F2N2OS
Molecular Weight254.26 g/mol
Exact Mass254.03
IUPAC Name2-cyano-3-[4-(difluoromethoxy)phenyl]prop-2-enethioamide
SMILESN#CC(=Cc1ccc(OC(F)F)cc1)C(N)=S
InChIInChI=1S/C11H8F2N2OS/c12-11(13)16-9-3-1-7(2-4-9)5-8(6-14)10(15)17/h1-5,11H,(H2,15,17)
InChIKeyVUNZSSAALVNWBV-UHFFFAOYSA-N
XLogP2.48
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.26
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[4-(3-amino-2-cyano-3-sulfanylideneprop-1-enyl)phenyl] acetate
CID 3637754
2-cyano-3-(4-cyanophenyl)prop-2-enethioamide
CID 3453601
2-[4-[(Z)-3-amino-2-cyano-3-sulfanylideneprop-1-enyl]phenoxy]acetamide
CID 23007459
(Z)-2-cyano-3-phenylprop-2-enethioamide
CID 1487476
2-[4-(3-amino-2-cyano-3-sulfanylideneprop-1-enyl)phenoxy]acetic acid
CID 2981874
(Z)-2-cyano-3-[4-(difluoromethoxy)phenyl]-N,N-diethylprop-2-enamide
CID 2314698
(E)-2-cyano-3-(4-ethylphenyl)prop-2-enethioamide
CID 6167379
2-cyano-3-[4-[hydroxy(oxido)amino]phenyl]prop-2-enethioamide
CID 163117930
ethyl 4-[2-cyano-3-[4-(difluoromethoxy)phenyl]prop-2-enoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 4806301
[(2R)-1-[4-(difluoromethoxy)phenyl]-1-oxopropan-2-yl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 8934485
[(2R)-1-[4-(difluoromethoxy)phenyl]-1-oxopropan-2-yl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate
CID 8880674
2-cyano-3-[4-(difluoromethoxy)phenyl]-N-pyridin-3-ylprop-2-enamide
CID 3645175

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-[4-(difluoromethoxy)phenyl]prop-2-enethioamide?
The IUPAC name of 2-cyano-3-[4-(difluoromethoxy)phenyl]prop-2-enethioamide (CID 5070292) is 2-cyano-3-[4-(difluoromethoxy)phenyl]prop-2-enethioamide.
What is the SMILES notation for 2-cyano-3-[4-(difluoromethoxy)phenyl]prop-2-enethioamide?
The canonical SMILES for 2-cyano-3-[4-(difluoromethoxy)phenyl]prop-2-enethioamide is N#CC(=Cc1ccc(OC(F)F)cc1)C(N)=S.
What is the InChIKey of 2-cyano-3-[4-(difluoromethoxy)phenyl]prop-2-enethioamide?
The InChIKey is VUNZSSAALVNWBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F2N2OS/c12-11(13)16-9-3-1-7(2-4-9)5-8(6-14)10(15)17/h1-5,11H,(H2,15,17).
What are the key properties of 2-cyano-3-[4-(difluoromethoxy)phenyl]prop-2-enethioamide?
2-cyano-3-[4-(difluoromethoxy)phenyl]prop-2-enethioamide has a molecular weight of 254.26 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-[4-(difluoromethoxy)phenyl]prop-2-enethioamide is sourced from PubChem (CID 5070292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).