(E)-N-[(3-fluorophenyl)carbamothioyl]-3-phenylprop-2-enamide

C₁₆H₁₃FN₂OS — CID 54788707

About (E)-N-[(3-fluorophenyl)carbamothioyl]-3-phenylprop-2-enamide

(E)-N-[(3-fluorophenyl)carbamothioyl]-3-phenylprop-2-enamide (PubChem CID 54788707) has the molecular formula C₁₆H₁₃FN₂OS and a molecular weight of 300.36 g/mol. Its IUPAC name is (E)-N-[(3-fluorophenyl)carbamothioyl]-3-phenylprop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[(3-fluorophenyl)carbamothioyl]-3-phenylprop-2-enamide
• PubChem CID: 54788707
• Molecular Formula: C₁₆H₁₃FN₂OS
• Molecular Weight: 300.36 g/mol
• Exact Mass: 300.07
• IUPAC Name: (E)-N-[(3-fluorophenyl)carbamothioyl]-3-phenylprop-2-enamide
• SMILES: O=C(/C=C/c1ccccc1)NC(=S)Nc1cccc(F)c1
• InChI: InChI=1S/C16H13FN2OS/c17-13-7-4-8-14(11-13)18-16(21)19-15(20)10-9-12-5-2-1-3-6-12/h1-11H,(H2,18,19,20,21)/b10-9+
• InChIKey: ZXRSTLBLFSUHHJ-MDZDMXLPSA-N
• XLogP: 3.35
• TPSA: 41.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	300.36
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(3-fluorophenyl)carbamothioyl]-3-phenylprop-2-enamide?

The IUPAC name of (E)-N-[(3-fluorophenyl)carbamothioyl]-3-phenylprop-2-enamide (CID 54788707) is (E)-N-[(3-fluorophenyl)carbamothioyl]-3-phenylprop-2-enamide.

What is the SMILES notation for (E)-N-[(3-fluorophenyl)carbamothioyl]-3-phenylprop-2-enamide?

The canonical SMILES for (E)-N-[(3-fluorophenyl)carbamothioyl]-3-phenylprop-2-enamide is O=C(/C=C/c1ccccc1)NC(=S)Nc1cccc(F)c1.

What is the InChIKey of (E)-N-[(3-fluorophenyl)carbamothioyl]-3-phenylprop-2-enamide?

The InChIKey is ZXRSTLBLFSUHHJ-MDZDMXLPSA-N. The full InChI is InChI=1S/C16H13FN2OS/c17-13-7-4-8-14(11-13)18-16(21)19-15(20)10-9-12-5-2-1-3-6-12/h1-11H,(H2,18,19,20,21)/b10-9+.

What are the key properties of (E)-N-[(3-fluorophenyl)carbamothioyl]-3-phenylprop-2-enamide?

(E)-N-[(3-fluorophenyl)carbamothioyl]-3-phenylprop-2-enamide has a molecular weight of 300.36 g/mol, XLogP of 3.35, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[(3-fluorophenyl)carbamothioyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 54788707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 54788707 — identifiers, structure, computed properties (public domain)

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