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

C19H15F3N2O2S — CID 3250792

IUPAC2-cyano-3-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enethioamide
SMILESCOc1cc(C=C(C#N)C(N)=S)ccc1OCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H15F3N2O2S/c1-25-17-9-12(7-14(10-23)18(24)27)5-6-16(17)26-11-13-3-2-4-15(8-13)19(20,21)22/h2-9H,11H2,1H3,(H2,24,27)
InChIKeyMTKOMFCVDPWJKG-UHFFFAOYSA-N
MW392.40 g/mol
LogP4.49
Rot. Bonds6

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

2-cyano-3-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enethioamide (PubChem CID 3250792) has the molecular formula C19H15F3N2O2S and a molecular weight of 392.40 g/mol. Its IUPAC name is 2-cyano-3-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enethioamide.

Molecular Properties

Compound Name2-cyano-3-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enethioamide
PubChem CID3250792
Molecular FormulaC19H15F3N2O2S
Molecular Weight392.40 g/mol
Exact Mass392.08
IUPAC Name2-cyano-3-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enethioamide
SMILESCOc1cc(C=C(C#N)C(N)=S)ccc1OCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H15F3N2O2S/c1-25-17-9-12(7-14(10-23)18(24)27)5-6-16(17)26-11-13-3-2-4-15(8-13)19(20,21)22/h2-9H,11H2,1H3,(H2,24,27)
InChIKeyMTKOMFCVDPWJKG-UHFFFAOYSA-N
XLogP4.49
TPSA68.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.40
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

Analyze 2-cyano-3-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enethioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (Z)-2-cyano-3-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enoate
CID 17388997
2-cyano-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enethioamide
CID 2876034
prop-2-enyl (E)-2-cyano-3-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enoate
CID 43012175
(E)-2-benzoyl-3-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enenitrile
CID 6174511
(E)-2-cyano-N-(2,6-dimethylphenyl)-3-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enamide
CID 29154557
(E)-2-cyano-3-[4-methoxy-3-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-N-propan-2-ylprop-2-enamide
CID 29037178
(E)-2-cyano-3-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-N-(2,4,6-trimethylphenyl)prop-2-enamide
CID 17279952
(E)-2-cyano-3-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-N-(2-methylcyclohexyl)prop-2-enamide
CID 6144697
(Z)-3-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]prop-2-enenitrile
CID 50898016
(E)-2-(1H-benzimidazol-2-yl)-3-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enenitrile
CID 5293828
4-[[4-[(E)-2-cyano-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-enyl]-2-methoxyphenoxy]methyl]benzoic acid
CID 6292391
2-(1,3-benzothiazol-2-yl)-3-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enenitrile
CID 4679244

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enethioamide?
The IUPAC name of 2-cyano-3-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enethioamide (CID 3250792) is 2-cyano-3-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enethioamide.
What is the SMILES notation for 2-cyano-3-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enethioamide?
The canonical SMILES for 2-cyano-3-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enethioamide is COc1cc(C=C(C#N)C(N)=S)ccc1OCc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-cyano-3-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enethioamide?
The InChIKey is MTKOMFCVDPWJKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N2O2S/c1-25-17-9-12(7-14(10-23)18(24)27)5-6-16(17)26-11-13-3-2-4-15(8-13)19(20,21)22/h2-9H,11H2,1H3,(H2,24,27).
What are the key properties of 2-cyano-3-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enethioamide?
2-cyano-3-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enethioamide has a molecular weight of 392.40 g/mol, XLogP of 4.49, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enethioamide is sourced from PubChem (CID 3250792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).