3-(furan-2-yl)-N-(2-phenylethylcarbamothioyl)prop-2-enamide

C16H16N2O2S — CID 5209518

IUPAC3-(furan-2-yl)-N-(2-phenylethylcarbamothioyl)prop-2-enamide
SMILESO=C(C=Cc1ccco1)NC(=S)NCCc1ccccc1
InChIInChI=1S/C16H16N2O2S/c19-15(9-8-14-7-4-12-20-14)18-16(21)17-11-10-13-5-2-1-3-6-13/h1-9,12H,10-11H2,(H2,17,18,19,21)
InChIKeyZSCJMDWRVDVJRQ-UHFFFAOYSA-N
MW300.38 g/mol
LogP2.53
Rot. Bonds5

About 3-(furan-2-yl)-N-(2-phenylethylcarbamothioyl)prop-2-enamide

3-(furan-2-yl)-N-(2-phenylethylcarbamothioyl)prop-2-enamide (PubChem CID 5209518) has the molecular formula C16H16N2O2S and a molecular weight of 300.38 g/mol. Its IUPAC name is 3-(furan-2-yl)-N-(2-phenylethylcarbamothioyl)prop-2-enamide.

Molecular Properties

Compound Name3-(furan-2-yl)-N-(2-phenylethylcarbamothioyl)prop-2-enamide
PubChem CID5209518
Molecular FormulaC16H16N2O2S
Molecular Weight300.38 g/mol
Exact Mass300.09
IUPAC Name3-(furan-2-yl)-N-(2-phenylethylcarbamothioyl)prop-2-enamide
SMILESO=C(C=Cc1ccco1)NC(=S)NCCc1ccccc1
InChIInChI=1S/C16H16N2O2S/c19-15(9-8-14-7-4-12-20-14)18-16(21)17-11-10-13-5-2-1-3-6-13/h1-9,12H,10-11H2,(H2,17,18,19,21)
InChIKeyZSCJMDWRVDVJRQ-UHFFFAOYSA-N
XLogP2.53
TPSA54.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 52.53
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

(E)-3-(furan-2-yl)-N-(2-phenylethyl)prop-2-enamide
CID 790283
3-(furan-2-yl)-N-[[4-(2-phenylethylsulfamoyl)phenyl]carbamothioyl]prop-2-enamide
CID 3518953
(E)-N-[2-(4-fluorophenyl)ethyl]-3-(furan-2-yl)prop-2-enamide
CID 7700192
(E)-3-(furan-2-yl)-N-[(phenylcarbamoylamino)carbamothioyl]prop-2-enamide
CID 6134574
(E)-N-[2-[(S)-benzylsulfinyl]ethyl]-3-(furan-2-yl)prop-2-enamide
CID 95619789
3-(furan-2-yl)-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 963759
3-(2-methoxyphenyl)-N-(2-phenylethylcarbamothioyl)prop-2-enamide
CID 3554271
(E)-N-[[(2,2-diphenylacetyl)amino]carbamothioyl]-3-(furan-2-yl)prop-2-enamide
CID 6134777
N-[(4-butylphenyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide
CID 2904238
(Z)-3-(furan-2-yl)-N-[[4-[4-[[(E)-3-(furan-2-yl)prop-2-enoyl]carbamothioylamino]phenyl]phenyl]carbamothioyl]prop-2-enamide
CID 25250780
3-(furan-2-yl)-N-[[4-[4-[3-(furan-2-yl)prop-2-enoylcarbamothioylamino]phenyl]phenyl]carbamothioyl]prop-2-enamide
CID 3789012
(E)-3-(furan-2-yl)-N-[[3-(hydroxymethyl)phenyl]carbamothioyl]prop-2-enamide
CID 916644

Frequently Asked Questions

What is the IUPAC name of 3-(furan-2-yl)-N-(2-phenylethylcarbamothioyl)prop-2-enamide?
The IUPAC name of 3-(furan-2-yl)-N-(2-phenylethylcarbamothioyl)prop-2-enamide (CID 5209518) is 3-(furan-2-yl)-N-(2-phenylethylcarbamothioyl)prop-2-enamide.
What is the SMILES notation for 3-(furan-2-yl)-N-(2-phenylethylcarbamothioyl)prop-2-enamide?
The canonical SMILES for 3-(furan-2-yl)-N-(2-phenylethylcarbamothioyl)prop-2-enamide is O=C(C=Cc1ccco1)NC(=S)NCCc1ccccc1.
What is the InChIKey of 3-(furan-2-yl)-N-(2-phenylethylcarbamothioyl)prop-2-enamide?
The InChIKey is ZSCJMDWRVDVJRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2S/c19-15(9-8-14-7-4-12-20-14)18-16(21)17-11-10-13-5-2-1-3-6-13/h1-9,12H,10-11H2,(H2,17,18,19,21).
What are the key properties of 3-(furan-2-yl)-N-(2-phenylethylcarbamothioyl)prop-2-enamide?
3-(furan-2-yl)-N-(2-phenylethylcarbamothioyl)prop-2-enamide has a molecular weight of 300.38 g/mol, XLogP of 2.53, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(furan-2-yl)-N-(2-phenylethylcarbamothioyl)prop-2-enamide is sourced from PubChem (CID 5209518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).