3-[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]-2-cyanoprop-2-enethioamide

C16H8F6N2OS — CID 2803974

IUPAC3-[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]-2-cyanoprop-2-enethioamide
SMILESN#CC(=Cc1ccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)o1)C(N)=S
InChIInChI=1S/C16H8F6N2OS/c17-15(18,19)10-3-8(4-11(6-10)16(20,21)22)13-2-1-12(25-13)5-9(7-23)14(24)26/h1-6H,(H2,24,26)
InChIKeyZUQIIMJFUWWUPT-UHFFFAOYSA-N
MW390.31 g/mol
LogP5.18
Rot. Bonds3

About 3-[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]-2-cyanoprop-2-enethioamide

3-[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]-2-cyanoprop-2-enethioamide (PubChem CID 2803974) has the molecular formula C16H8F6N2OS and a molecular weight of 390.31 g/mol. Its IUPAC name is 3-[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]-2-cyanoprop-2-enethioamide.

Molecular Properties

Compound Name3-[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]-2-cyanoprop-2-enethioamide
PubChem CID2803974
Molecular FormulaC16H8F6N2OS
Molecular Weight390.31 g/mol
Exact Mass390.03
IUPAC Name3-[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]-2-cyanoprop-2-enethioamide
SMILESN#CC(=Cc1ccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)o1)C(N)=S
InChIInChI=1S/C16H8F6N2OS/c17-15(18,19)10-3-8(4-11(6-10)16(20,21)22)13-2-1-12(25-13)5-9(7-23)14(24)26/h1-6H,(H2,24,26)
InChIKeyZUQIIMJFUWWUPT-UHFFFAOYSA-N
XLogP5.18
TPSA62.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.31
LogP ≤ 55.18
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

(E)-2-cyano-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enethioamide
CID 700338
5-[5-(3-amino-2-cyano-3-sulfanylideneprop-1-enyl)furan-2-yl]benzene-1,3-dicarboxylic acid
CID 73380513
(E)-3-[5-(4-bromophenyl)furan-2-yl]-2-cyanoprop-2-enethioamide
CID 772459
2-cyano-3-[5-(4-sulfamoylphenyl)furan-2-yl]prop-2-enethioamide
CID 3444453
(E)-N-[3,5-bis(trifluoromethyl)phenyl]-2-cyano-3-(5-phenylfuran-2-yl)prop-2-enamide
CID 18863892
2-cyano-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enethioamide
CID 2979672
2-cyano-3-[5-(4-methyl-3-nitrophenyl)furan-2-yl]prop-2-enethioamide
CID 2984226
ethyl 5-[5-(3-amino-2-cyano-3-sulfanylideneprop-1-enyl)furan-2-yl]-2-chlorobenzoate
CID 4268218
(3E)-2-amino-4-[5-(3,5-dichlorophenyl)furan-2-yl]buta-1,3-diene-1,1,3-tricarbonitrile
CID 1154584
2-[3,5-bis(trifluoromethyl)phenyl]-5-[(E)-2-nitroprop-1-enyl]furan
CID 6085872
(Z)-3-[5-(1,3-benzothiazol-2-yl)furan-2-yl]-2-cyanoprop-2-enethioamide
CID 943829
(Z)-2-cyano-3-(5-phenylfuran-2-yl)prop-2-enamide
CID 726345

Frequently Asked Questions

What is the IUPAC name of 3-[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]-2-cyanoprop-2-enethioamide?
The IUPAC name of 3-[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]-2-cyanoprop-2-enethioamide (CID 2803974) is 3-[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]-2-cyanoprop-2-enethioamide.
What is the SMILES notation for 3-[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]-2-cyanoprop-2-enethioamide?
The canonical SMILES for 3-[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]-2-cyanoprop-2-enethioamide is N#CC(=Cc1ccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)o1)C(N)=S.
What is the InChIKey of 3-[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]-2-cyanoprop-2-enethioamide?
The InChIKey is ZUQIIMJFUWWUPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8F6N2OS/c17-15(18,19)10-3-8(4-11(6-10)16(20,21)22)13-2-1-12(25-13)5-9(7-23)14(24)26/h1-6H,(H2,24,26).
What are the key properties of 3-[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]-2-cyanoprop-2-enethioamide?
3-[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]-2-cyanoprop-2-enethioamide has a molecular weight of 390.31 g/mol, XLogP of 5.18, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]-2-cyanoprop-2-enethioamide is sourced from PubChem (CID 2803974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).