(E)-2-cyano-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enethioamide

C15H9F3N2OS — CID 700338

IUPAC(E)-2-cyano-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enethioamide
SMILESN#C/C(=C\c1ccc(-c2cccc(C(F)(F)F)c2)o1)C(N)=S
InChIInChI=1S/C15H9F3N2OS/c16-15(17,18)11-3-1-2-9(6-11)13-5-4-12(21-13)7-10(8-19)14(20)22/h1-7H,(H2,20,22)/b10-7+
InChIKeyOZTKBEMOEMPBGI-JXMROGBWSA-N
MW322.31 g/mol
LogP4.16
Rot. Bonds3

About (E)-2-cyano-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enethioamide

(E)-2-cyano-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enethioamide (PubChem CID 700338) has the molecular formula C15H9F3N2OS and a molecular weight of 322.31 g/mol. Its IUPAC name is (E)-2-cyano-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enethioamide.

Molecular Properties

Compound Name(E)-2-cyano-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enethioamide
PubChem CID700338
Molecular FormulaC15H9F3N2OS
Molecular Weight322.31 g/mol
Exact Mass322.04
IUPAC Name(E)-2-cyano-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enethioamide
SMILESN#C/C(=C\c1ccc(-c2cccc(C(F)(F)F)c2)o1)C(N)=S
InChIInChI=1S/C15H9F3N2OS/c16-15(17,18)11-3-1-2-9(6-11)13-5-4-12(21-13)7-10(8-19)14(20)22/h1-7H,(H2,20,22)/b10-7+
InChIKeyOZTKBEMOEMPBGI-JXMROGBWSA-N
XLogP4.16
TPSA62.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.31
LogP ≤ 54.16
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

3-[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]-2-cyanoprop-2-enethioamide
CID 2803974
(E)-2-cyano-N-(2-cyanophenyl)-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enamide
CID 18863823
5-[5-(3-amino-2-cyano-3-sulfanylideneprop-1-enyl)furan-2-yl]benzene-1,3-dicarboxylic acid
CID 73380513
2-cyano-N-(2-phenylethyl)-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enamide
CID 1178610
(E)-2-cyano-N-(4-methoxyphenyl)-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enamide
CID 18863333
(E)-3-[5-(4-bromophenyl)furan-2-yl]-2-cyanoprop-2-enethioamide
CID 772459
(Z)-2-cyano-N-(3-phenylpropyl)-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enamide
CID 126227435
2-(2,4-dichlorophenyl)-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enenitrile
CID 3444138
N-(2-chloro-4-nitrophenyl)-2-cyano-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enamide
CID 4710476
(E)-N-(2-chloro-4-nitrophenyl)-2-cyano-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enamide
CID 6197018
(Z)-2-cyano-3-[5-(3-nitrophenyl)furan-2-yl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 1182671
2-cyano-3-[5-(4-sulfamoylphenyl)furan-2-yl]prop-2-enethioamide
CID 3444453

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enethioamide?
The IUPAC name of (E)-2-cyano-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enethioamide (CID 700338) is (E)-2-cyano-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enethioamide.
What is the SMILES notation for (E)-2-cyano-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enethioamide?
The canonical SMILES for (E)-2-cyano-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enethioamide is N#C/C(=C\c1ccc(-c2cccc(C(F)(F)F)c2)o1)C(N)=S.
What is the InChIKey of (E)-2-cyano-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enethioamide?
The InChIKey is OZTKBEMOEMPBGI-JXMROGBWSA-N. The full InChI is InChI=1S/C15H9F3N2OS/c16-15(17,18)11-3-1-2-9(6-11)13-5-4-12(21-13)7-10(8-19)14(20)22/h1-7H,(H2,20,22)/b10-7+.
What are the key properties of (E)-2-cyano-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enethioamide?
(E)-2-cyano-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enethioamide has a molecular weight of 322.31 g/mol, XLogP of 4.16, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enethioamide is sourced from PubChem (CID 700338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).