(E)-3-(4-fluorophenyl)-N-(morpholin-4-ylcarbamothioyl)prop-2-enamide

C14H16FN3O2S — CID 871120

IUPAC(E)-3-(4-fluorophenyl)-N-(morpholin-4-ylcarbamothioyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(F)cc1)NC(=S)NN1CCOCC1
InChIInChI=1S/C14H16FN3O2S/c15-12-4-1-11(2-5-12)3-6-13(19)16-14(21)17-18-7-9-20-10-8-18/h1-6H,7-10H2,(H2,16,17,19,21)/b6-3+
InChIKeyZLNGWMBAZMUJNV-ZZXKWVIFSA-N
MW309.37 g/mol
LogP1.08
Rot. Bonds3

About (E)-3-(4-fluorophenyl)-N-(morpholin-4-ylcarbamothioyl)prop-2-enamide

(E)-3-(4-fluorophenyl)-N-(morpholin-4-ylcarbamothioyl)prop-2-enamide (PubChem CID 871120) has the molecular formula C14H16FN3O2S and a molecular weight of 309.37 g/mol. Its IUPAC name is (E)-3-(4-fluorophenyl)-N-(morpholin-4-ylcarbamothioyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-fluorophenyl)-N-(morpholin-4-ylcarbamothioyl)prop-2-enamide
PubChem CID871120
Molecular FormulaC14H16FN3O2S
Molecular Weight309.37 g/mol
Exact Mass309.09
IUPAC Name(E)-3-(4-fluorophenyl)-N-(morpholin-4-ylcarbamothioyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(F)cc1)NC(=S)NN1CCOCC1
InChIInChI=1S/C14H16FN3O2S/c15-12-4-1-11(2-5-12)3-6-13(19)16-14(21)17-18-7-9-20-10-8-18/h1-6H,7-10H2,(H2,16,17,19,21)/b6-3+
InChIKeyZLNGWMBAZMUJNV-ZZXKWVIFSA-N
XLogP1.08
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 (E)-3-(4-fluorophenyl)-N-(morpholin-4-ylcarbamothioyl)prop-2-enamide?
The IUPAC name of (E)-3-(4-fluorophenyl)-N-(morpholin-4-ylcarbamothioyl)prop-2-enamide (CID 871120) is (E)-3-(4-fluorophenyl)-N-(morpholin-4-ylcarbamothioyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(4-fluorophenyl)-N-(morpholin-4-ylcarbamothioyl)prop-2-enamide?
The canonical SMILES for (E)-3-(4-fluorophenyl)-N-(morpholin-4-ylcarbamothioyl)prop-2-enamide is O=C(/C=C/c1ccc(F)cc1)NC(=S)NN1CCOCC1.
What is the InChIKey of (E)-3-(4-fluorophenyl)-N-(morpholin-4-ylcarbamothioyl)prop-2-enamide?
The InChIKey is ZLNGWMBAZMUJNV-ZZXKWVIFSA-N. The full InChI is InChI=1S/C14H16FN3O2S/c15-12-4-1-11(2-5-12)3-6-13(19)16-14(21)17-18-7-9-20-10-8-18/h1-6H,7-10H2,(H2,16,17,19,21)/b6-3+.
What are the key properties of (E)-3-(4-fluorophenyl)-N-(morpholin-4-ylcarbamothioyl)prop-2-enamide?
(E)-3-(4-fluorophenyl)-N-(morpholin-4-ylcarbamothioyl)prop-2-enamide has a molecular weight of 309.37 g/mol, XLogP of 1.08, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-fluorophenyl)-N-(morpholin-4-ylcarbamothioyl)prop-2-enamide is sourced from PubChem (CID 871120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).