3-(4-fluorophenyl)-N-[[(2-methylfuran-3-carbonyl)amino]carbamothioyl]prop-2-enamide

C16H14FN3O3S — CID 3493793

IUPAC3-(4-fluorophenyl)-N-[[(2-methylfuran-3-carbonyl)amino]carbamothioyl]prop-2-enamide
SMILESCc1occc1C(=O)NNC(=S)NC(=O)C=Cc1ccc(F)cc1
InChIInChI=1S/C16H14FN3O3S/c1-10-13(8-9-23-10)15(22)19-20-16(24)18-14(21)7-4-11-2-5-12(17)6-3-11/h2-9H,1H3,(H,19,22)(H2,18,20,21,24)
InChIKeyZMWLIBQJWUPSFJ-UHFFFAOYSA-N
MW347.37 g/mol
LogP2.08
Rot. Bonds3

About 3-(4-fluorophenyl)-N-[[(2-methylfuran-3-carbonyl)amino]carbamothioyl]prop-2-enamide

3-(4-fluorophenyl)-N-[[(2-methylfuran-3-carbonyl)amino]carbamothioyl]prop-2-enamide (PubChem CID 3493793) has the molecular formula C16H14FN3O3S and a molecular weight of 347.37 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-N-[[(2-methylfuran-3-carbonyl)amino]carbamothioyl]prop-2-enamide.

Molecular Properties

Compound Name3-(4-fluorophenyl)-N-[[(2-methylfuran-3-carbonyl)amino]carbamothioyl]prop-2-enamide
PubChem CID3493793
Molecular FormulaC16H14FN3O3S
Molecular Weight347.37 g/mol
Exact Mass347.07
IUPAC Name3-(4-fluorophenyl)-N-[[(2-methylfuran-3-carbonyl)amino]carbamothioyl]prop-2-enamide
SMILESCc1occc1C(=O)NNC(=S)NC(=O)C=Cc1ccc(F)cc1
InChIInChI=1S/C16H14FN3O3S/c1-10-13(8-9-23-10)15(22)19-20-16(24)18-14(21)7-4-11-2-5-12(17)6-3-11/h2-9H,1H3,(H,19,22)(H2,18,20,21,24)
InChIKeyZMWLIBQJWUPSFJ-UHFFFAOYSA-N
XLogP2.08
TPSA83.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 3-(4-fluorophenyl)-N-[[(2-methylfuran-3-carbonyl)amino]carbamothioyl]prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-N-[[(2-methylfuran-3-carbonyl)amino]carbamothioyl]prop-2-enamide?
The IUPAC name of 3-(4-fluorophenyl)-N-[[(2-methylfuran-3-carbonyl)amino]carbamothioyl]prop-2-enamide (CID 3493793) is 3-(4-fluorophenyl)-N-[[(2-methylfuran-3-carbonyl)amino]carbamothioyl]prop-2-enamide.
What is the SMILES notation for 3-(4-fluorophenyl)-N-[[(2-methylfuran-3-carbonyl)amino]carbamothioyl]prop-2-enamide?
The canonical SMILES for 3-(4-fluorophenyl)-N-[[(2-methylfuran-3-carbonyl)amino]carbamothioyl]prop-2-enamide is Cc1occc1C(=O)NNC(=S)NC(=O)C=Cc1ccc(F)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-N-[[(2-methylfuran-3-carbonyl)amino]carbamothioyl]prop-2-enamide?
The InChIKey is ZMWLIBQJWUPSFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN3O3S/c1-10-13(8-9-23-10)15(22)19-20-16(24)18-14(21)7-4-11-2-5-12(17)6-3-11/h2-9H,1H3,(H,19,22)(H2,18,20,21,24).
What are the key properties of 3-(4-fluorophenyl)-N-[[(2-methylfuran-3-carbonyl)amino]carbamothioyl]prop-2-enamide?
3-(4-fluorophenyl)-N-[[(2-methylfuran-3-carbonyl)amino]carbamothioyl]prop-2-enamide has a molecular weight of 347.37 g/mol, XLogP of 2.08, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-N-[[(2-methylfuran-3-carbonyl)amino]carbamothioyl]prop-2-enamide is sourced from PubChem (CID 3493793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).