(E)-N-[(4-fluorophenyl)carbamothioyl]-3-phenylprop-2-enamide

C16H13FN2OS — CID 874933

IUPAC(E)-N-[(4-fluorophenyl)carbamothioyl]-3-phenylprop-2-enamide
SMILESO=C(/C=C/c1ccccc1)NC(=S)Nc1ccc(F)cc1
InChIInChI=1S/C16H13FN2OS/c17-13-7-9-14(10-8-13)18-16(21)19-15(20)11-6-12-4-2-1-3-5-12/h1-11H,(H2,18,19,20,21)/b11-6+
InChIKeyVHLNWJDRBTVKSI-IZZDOVSWSA-N
MW300.36 g/mol
LogP3.35
Rot. Bonds3

About (E)-N-[(4-fluorophenyl)carbamothioyl]-3-phenylprop-2-enamide

(E)-N-[(4-fluorophenyl)carbamothioyl]-3-phenylprop-2-enamide (PubChem CID 874933) has the molecular formula C16H13FN2OS and a molecular weight of 300.36 g/mol. Its IUPAC name is (E)-N-[(4-fluorophenyl)carbamothioyl]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(4-fluorophenyl)carbamothioyl]-3-phenylprop-2-enamide
PubChem CID874933
Molecular FormulaC16H13FN2OS
Molecular Weight300.36 g/mol
Exact Mass300.07
IUPAC Name(E)-N-[(4-fluorophenyl)carbamothioyl]-3-phenylprop-2-enamide
SMILESO=C(/C=C/c1ccccc1)NC(=S)Nc1ccc(F)cc1
InChIInChI=1S/C16H13FN2OS/c17-13-7-9-14(10-8-13)18-16(21)19-15(20)11-6-12-4-2-1-3-5-12/h1-11H,(H2,18,19,20,21)/b11-6+
InChIKeyVHLNWJDRBTVKSI-IZZDOVSWSA-N
XLogP3.35
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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)-N-[(4-fluorophenyl)carbamothioyl]-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-[(4-fluorophenyl)carbamothioyl]-3-phenylprop-2-enamide (CID 874933) is (E)-N-[(4-fluorophenyl)carbamothioyl]-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-[(4-fluorophenyl)carbamothioyl]-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-[(4-fluorophenyl)carbamothioyl]-3-phenylprop-2-enamide is O=C(/C=C/c1ccccc1)NC(=S)Nc1ccc(F)cc1.
What is the InChIKey of (E)-N-[(4-fluorophenyl)carbamothioyl]-3-phenylprop-2-enamide?
The InChIKey is VHLNWJDRBTVKSI-IZZDOVSWSA-N. The full InChI is InChI=1S/C16H13FN2OS/c17-13-7-9-14(10-8-13)18-16(21)19-15(20)11-6-12-4-2-1-3-5-12/h1-11H,(H2,18,19,20,21)/b11-6+.
What are the key properties of (E)-N-[(4-fluorophenyl)carbamothioyl]-3-phenylprop-2-enamide?
(E)-N-[(4-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-[(4-fluorophenyl)carbamothioyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 874933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).