3-[5-(4-chlorophenyl)furan-2-yl]-N-[(4-fluorophenyl)carbamothioyl]prop-2-enamide

C20H14ClFN2O2S — CID 3669856

IUPAC3-[5-(4-chlorophenyl)furan-2-yl]-N-[(4-fluorophenyl)carbamothioyl]prop-2-enamide
SMILESO=C(C=Cc1ccc(-c2ccc(Cl)cc2)o1)NC(=S)Nc1ccc(F)cc1
InChIInChI=1S/C20H14ClFN2O2S/c21-14-3-1-13(2-4-14)18-11-9-17(26-18)10-12-19(25)24-20(27)23-16-7-5-15(22)6-8-16/h1-12H,(H2,23,24,25,27)
InChIKeyOFAYAZTVUYXKDG-UHFFFAOYSA-N
MW400.86 g/mol
LogP5.27
Rot. Bonds4

About 3-[5-(4-chlorophenyl)furan-2-yl]-N-[(4-fluorophenyl)carbamothioyl]prop-2-enamide

3-[5-(4-chlorophenyl)furan-2-yl]-N-[(4-fluorophenyl)carbamothioyl]prop-2-enamide (PubChem CID 3669856) has the molecular formula C20H14ClFN2O2S and a molecular weight of 400.86 g/mol. Its IUPAC name is 3-[5-(4-chlorophenyl)furan-2-yl]-N-[(4-fluorophenyl)carbamothioyl]prop-2-enamide.

Molecular Properties

Compound Name3-[5-(4-chlorophenyl)furan-2-yl]-N-[(4-fluorophenyl)carbamothioyl]prop-2-enamide
PubChem CID3669856
Molecular FormulaC20H14ClFN2O2S
Molecular Weight400.86 g/mol
Exact Mass400.04
IUPAC Name3-[5-(4-chlorophenyl)furan-2-yl]-N-[(4-fluorophenyl)carbamothioyl]prop-2-enamide
SMILESO=C(C=Cc1ccc(-c2ccc(Cl)cc2)o1)NC(=S)Nc1ccc(F)cc1
InChIInChI=1S/C20H14ClFN2O2S/c21-14-3-1-13(2-4-14)18-11-9-17(26-18)10-12-19(25)24-20(27)23-16-7-5-15(22)6-8-16/h1-12H,(H2,23,24,25,27)
InChIKeyOFAYAZTVUYXKDG-UHFFFAOYSA-N
XLogP5.27
TPSA54.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.86
LogP ≤ 55.27
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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Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-chlorophenyl)furan-2-yl]-N-[(4-fluorophenyl)carbamothioyl]prop-2-enamide?
The IUPAC name of 3-[5-(4-chlorophenyl)furan-2-yl]-N-[(4-fluorophenyl)carbamothioyl]prop-2-enamide (CID 3669856) is 3-[5-(4-chlorophenyl)furan-2-yl]-N-[(4-fluorophenyl)carbamothioyl]prop-2-enamide.
What is the SMILES notation for 3-[5-(4-chlorophenyl)furan-2-yl]-N-[(4-fluorophenyl)carbamothioyl]prop-2-enamide?
The canonical SMILES for 3-[5-(4-chlorophenyl)furan-2-yl]-N-[(4-fluorophenyl)carbamothioyl]prop-2-enamide is O=C(C=Cc1ccc(-c2ccc(Cl)cc2)o1)NC(=S)Nc1ccc(F)cc1.
What is the InChIKey of 3-[5-(4-chlorophenyl)furan-2-yl]-N-[(4-fluorophenyl)carbamothioyl]prop-2-enamide?
The InChIKey is OFAYAZTVUYXKDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClFN2O2S/c21-14-3-1-13(2-4-14)18-11-9-17(26-18)10-12-19(25)24-20(27)23-16-7-5-15(22)6-8-16/h1-12H,(H2,23,24,25,27).
What are the key properties of 3-[5-(4-chlorophenyl)furan-2-yl]-N-[(4-fluorophenyl)carbamothioyl]prop-2-enamide?
3-[5-(4-chlorophenyl)furan-2-yl]-N-[(4-fluorophenyl)carbamothioyl]prop-2-enamide has a molecular weight of 400.86 g/mol, XLogP of 5.27, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-chlorophenyl)furan-2-yl]-N-[(4-fluorophenyl)carbamothioyl]prop-2-enamide is sourced from PubChem (CID 3669856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).