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

C21H14ClF3N2O2S — CID 4309832

IUPAC3-[5-(4-chlorophenyl)furan-2-yl]-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]prop-2-enamide
SMILESO=C(C=Cc1ccc(-c2ccc(Cl)cc2)o1)NC(=S)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H14ClF3N2O2S/c22-15-6-4-13(5-7-15)18-10-8-17(29-18)9-11-19(28)27-20(30)26-16-3-1-2-14(12-16)21(23,24)25/h1-12H,(H2,26,27,28,30)
InChIKeyTURTUZUHUMKDSU-UHFFFAOYSA-N
MW450.87 g/mol
LogP6.15
Rot. Bonds4

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

3-[5-(4-chlorophenyl)furan-2-yl]-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]prop-2-enamide (PubChem CID 4309832) has the molecular formula C21H14ClF3N2O2S and a molecular weight of 450.87 g/mol. Its IUPAC name is 3-[5-(4-chlorophenyl)furan-2-yl]-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]prop-2-enamide.

Molecular Properties

Compound Name3-[5-(4-chlorophenyl)furan-2-yl]-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]prop-2-enamide
PubChem CID4309832
Molecular FormulaC21H14ClF3N2O2S
Molecular Weight450.87 g/mol
Exact Mass450.04
IUPAC Name3-[5-(4-chlorophenyl)furan-2-yl]-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]prop-2-enamide
SMILESO=C(C=Cc1ccc(-c2ccc(Cl)cc2)o1)NC(=S)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H14ClF3N2O2S/c22-15-6-4-13(5-7-15)18-10-8-17(29-18)9-11-19(28)27-20(30)26-16-3-1-2-14(12-16)21(23,24)25/h1-12H,(H2,26,27,28,30)
InChIKeyTURTUZUHUMKDSU-UHFFFAOYSA-N
XLogP6.15
TPSA54.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.87
LogP ≤ 56.15
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-[[3-(trifluoromethyl)phenyl]carbamothioyl]prop-2-enamide?
The IUPAC name of 3-[5-(4-chlorophenyl)furan-2-yl]-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]prop-2-enamide (CID 4309832) is 3-[5-(4-chlorophenyl)furan-2-yl]-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]prop-2-enamide.
What is the SMILES notation for 3-[5-(4-chlorophenyl)furan-2-yl]-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]prop-2-enamide?
The canonical SMILES for 3-[5-(4-chlorophenyl)furan-2-yl]-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]prop-2-enamide is O=C(C=Cc1ccc(-c2ccc(Cl)cc2)o1)NC(=S)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-[5-(4-chlorophenyl)furan-2-yl]-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]prop-2-enamide?
The InChIKey is TURTUZUHUMKDSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClF3N2O2S/c22-15-6-4-13(5-7-15)18-10-8-17(29-18)9-11-19(28)27-20(30)26-16-3-1-2-14(12-16)21(23,24)25/h1-12H,(H2,26,27,28,30).
What are the key properties of 3-[5-(4-chlorophenyl)furan-2-yl]-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]prop-2-enamide?
3-[5-(4-chlorophenyl)furan-2-yl]-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]prop-2-enamide has a molecular weight of 450.87 g/mol, XLogP of 6.15, 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-[[3-(trifluoromethyl)phenyl]carbamothioyl]prop-2-enamide is sourced from PubChem (CID 4309832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).