(E)-3-(furan-2-yl)-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]prop-2-enamide

C15H11F3N2O2S — CID 885145

IUPAC(E)-3-(furan-2-yl)-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]prop-2-enamide
SMILESO=C(/C=C/c1ccco1)NC(=S)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C15H11F3N2O2S/c16-15(17,18)11-5-1-2-6-12(11)19-14(23)20-13(21)8-7-10-4-3-9-22-10/h1-9H,(H2,19,20,21,23)/b8-7+
InChIKeyDYYBWPPFHIJOAZ-BQYQJAHWSA-N
MW340.33 g/mol
LogP3.82
Rot. Bonds3

About (E)-3-(furan-2-yl)-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]prop-2-enamide

(E)-3-(furan-2-yl)-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]prop-2-enamide (PubChem CID 885145) has the molecular formula C15H11F3N2O2S and a molecular weight of 340.33 g/mol. Its IUPAC name is (E)-3-(furan-2-yl)-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(furan-2-yl)-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]prop-2-enamide
PubChem CID885145
Molecular FormulaC15H11F3N2O2S
Molecular Weight340.33 g/mol
Exact Mass340.05
IUPAC Name(E)-3-(furan-2-yl)-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]prop-2-enamide
SMILESO=C(/C=C/c1ccco1)NC(=S)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C15H11F3N2O2S/c16-15(17,18)11-5-1-2-6-12(11)19-14(23)20-13(21)8-7-10-4-3-9-22-10/h1-9H,(H2,19,20,21,23)/b8-7+
InChIKeyDYYBWPPFHIJOAZ-BQYQJAHWSA-N
XLogP3.82
TPSA54.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.33
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(Furan-2-ylmethyl)-3-(2-methylphenyl)thiourea
CID 694026
5-Furan-2-ylmethylene-1-phenyl-2-thioxo-dihydro-pyrimidine-4,6-dione
CID 1559791
1-(3-Furan-2-yl-acryloyl)-3-(3-methoxy-phenyl)-thiourea
CID 776928
1-(4-Acetyl-phenyl)-3-(3-furan-2-yl-acryloyl)-thiourea
CID 826520
(E)-3-(furan-2-yl)-N-[(4-methoxyphenyl)carbamothioyl]prop-2-enamide
CID 835019
3-[3-(3-Furan-2-yl-acryloyl)-thioureido]-benzoic acid
CID 845479
4-({[(2-Furylmethyl)amino]carbonothioyl}amino)benzamide
CID 971328
1-(4-Fluoro-phenyl)-5-furan-2-ylmethylene-2-thioxo-dihydro-pyrimidine-4,6-dione
CID 777365
(E)-3-(furan-2-yl)-N-[(3-methylphenyl)carbamothioyl]prop-2-enamide
CID 827090
(2E)-N-{[4-(dimethylamino)phenyl]carbamothioyl}-3-(furan-2-yl)prop-2-enamide
CID 885083
3-(2-furyl)-N-{[(2-methoxyphenyl)amino]carbonothioyl}acrylamide
CID 885183
(2E)-3-(furan-2-yl)-N-{[2-(morpholin-4-yl)-5-(trifluoromethyl)phenyl]carbamothioyl}prop-2-enamide
CID 1866445

Frequently Asked Questions

What is the IUPAC name of (E)-3-(furan-2-yl)-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]prop-2-enamide?
The IUPAC name of (E)-3-(furan-2-yl)-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]prop-2-enamide (CID 885145) is (E)-3-(furan-2-yl)-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(furan-2-yl)-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]prop-2-enamide?
The canonical SMILES for (E)-3-(furan-2-yl)-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]prop-2-enamide is O=C(/C=C/c1ccco1)NC(=S)Nc1ccccc1C(F)(F)F.
What is the InChIKey of (E)-3-(furan-2-yl)-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]prop-2-enamide?
The InChIKey is DYYBWPPFHIJOAZ-BQYQJAHWSA-N. The full InChI is InChI=1S/C15H11F3N2O2S/c16-15(17,18)11-5-1-2-6-12(11)19-14(23)20-13(21)8-7-10-4-3-9-22-10/h1-9H,(H2,19,20,21,23)/b8-7+.
What are the key properties of (E)-3-(furan-2-yl)-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]prop-2-enamide?
(E)-3-(furan-2-yl)-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]prop-2-enamide has a molecular weight of 340.33 g/mol, XLogP of 3.82, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(furan-2-yl)-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]prop-2-enamide is sourced from PubChem (CID 885145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).