3-(4-fluorophenyl)-N-[[2-(morpholine-4-carbonyl)phenyl]carbamothioyl]prop-2-enamide

C21H20FN3O3S — CID 4933223

IUPAC3-(4-fluorophenyl)-N-[[2-(morpholine-4-carbonyl)phenyl]carbamothioyl]prop-2-enamide
SMILESO=C(C=Cc1ccc(F)cc1)NC(=S)Nc1ccccc1C(=O)N1CCOCC1
InChIInChI=1S/C21H20FN3O3S/c22-16-8-5-15(6-9-16)7-10-19(26)24-21(29)23-18-4-2-1-3-17(18)20(27)25-11-13-28-14-12-25/h1-10H,11-14H2,(H2,23,24,26,29)
InChIKeyPXZCTJCRVIAHAB-UHFFFAOYSA-N
MW413.47 g/mol
LogP2.82
Rot. Bonds4

About 3-(4-fluorophenyl)-N-[[2-(morpholine-4-carbonyl)phenyl]carbamothioyl]prop-2-enamide

3-(4-fluorophenyl)-N-[[2-(morpholine-4-carbonyl)phenyl]carbamothioyl]prop-2-enamide (PubChem CID 4933223) has the molecular formula C21H20FN3O3S and a molecular weight of 413.47 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-N-[[2-(morpholine-4-carbonyl)phenyl]carbamothioyl]prop-2-enamide.

Molecular Properties

Compound Name3-(4-fluorophenyl)-N-[[2-(morpholine-4-carbonyl)phenyl]carbamothioyl]prop-2-enamide
PubChem CID4933223
Molecular FormulaC21H20FN3O3S
Molecular Weight413.47 g/mol
Exact Mass413.12
IUPAC Name3-(4-fluorophenyl)-N-[[2-(morpholine-4-carbonyl)phenyl]carbamothioyl]prop-2-enamide
SMILESO=C(C=Cc1ccc(F)cc1)NC(=S)Nc1ccccc1C(=O)N1CCOCC1
InChIInChI=1S/C21H20FN3O3S/c22-16-8-5-15(6-9-16)7-10-19(26)24-21(29)23-18-4-2-1-3-17(18)20(27)25-11-13-28-14-12-25/h1-10H,11-14H2,(H2,23,24,26,29)
InChIKeyPXZCTJCRVIAHAB-UHFFFAOYSA-N
XLogP2.82
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 52.82
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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Related Compounds

(E)-3-(4-methylphenyl)-N-[[2-(morpholine-4-carbonyl)phenyl]carbamothioyl]prop-2-enamide
CID 6234122
(E)-3-(4-fluorophenyl)-N-[[2-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]prop-2-enamide
CID 6234935
3-(3,4-dimethoxyphenyl)-N-[[2-(morpholine-4-carbonyl)phenyl]carbamothioyl]prop-2-enamide
CID 4933224
4-fluoro-N-[[2-(morpholine-4-carbonyl)phenyl]carbamothioyl]benzamide
CID 4933228
(E)-N-[[2-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]-3-phenylprop-2-enamide
CID 6234931
(E)-3-(4-methoxyphenyl)-N-[[2-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]prop-2-enamide
CID 6234009
(E)-3-(4-ethoxyphenyl)-N-[[2-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]prop-2-enamide
CID 17227458
(E)-3-(4-chlorophenyl)-N-[[2-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]prop-2-enamide
CID 17195744
N-tert-butyl-2-[3-(4-fluorophenyl)prop-2-enoylcarbamothioylamino]benzamide
CID 4936582
(E)-3-(4-methoxyphenyl)-N-[[2-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]prop-2-enamide
CID 6234600
N-benzyl-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]carbamothioylamino]benzamide
CID 6233688
(E)-N-[[2-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide
CID 17187237

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-N-[[2-(morpholine-4-carbonyl)phenyl]carbamothioyl]prop-2-enamide?
The IUPAC name of 3-(4-fluorophenyl)-N-[[2-(morpholine-4-carbonyl)phenyl]carbamothioyl]prop-2-enamide (CID 4933223) is 3-(4-fluorophenyl)-N-[[2-(morpholine-4-carbonyl)phenyl]carbamothioyl]prop-2-enamide.
What is the SMILES notation for 3-(4-fluorophenyl)-N-[[2-(morpholine-4-carbonyl)phenyl]carbamothioyl]prop-2-enamide?
The canonical SMILES for 3-(4-fluorophenyl)-N-[[2-(morpholine-4-carbonyl)phenyl]carbamothioyl]prop-2-enamide is O=C(C=Cc1ccc(F)cc1)NC(=S)Nc1ccccc1C(=O)N1CCOCC1.
What is the InChIKey of 3-(4-fluorophenyl)-N-[[2-(morpholine-4-carbonyl)phenyl]carbamothioyl]prop-2-enamide?
The InChIKey is PXZCTJCRVIAHAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O3S/c22-16-8-5-15(6-9-16)7-10-19(26)24-21(29)23-18-4-2-1-3-17(18)20(27)25-11-13-28-14-12-25/h1-10H,11-14H2,(H2,23,24,26,29).
What are the key properties of 3-(4-fluorophenyl)-N-[[2-(morpholine-4-carbonyl)phenyl]carbamothioyl]prop-2-enamide?
3-(4-fluorophenyl)-N-[[2-(morpholine-4-carbonyl)phenyl]carbamothioyl]prop-2-enamide has a molecular weight of 413.47 g/mol, XLogP of 2.82, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-N-[[2-(morpholine-4-carbonyl)phenyl]carbamothioyl]prop-2-enamide is sourced from PubChem (CID 4933223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).