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

C17H15FN2O2S — CID 786726

IUPAC(E)-3-(4-fluorophenyl)-N-[(4-methoxyphenyl)carbamothioyl]prop-2-enamide
SMILESCOc1ccc(NC(=S)NC(=O)/C=C/c2ccc(F)cc2)cc1
InChIInChI=1S/C17H15FN2O2S/c1-22-15-9-7-14(8-10-15)19-17(23)20-16(21)11-4-12-2-5-13(18)6-3-12/h2-11H,1H3,(H2,19,20,21,23)/b11-4+
InChIKeyPNERYTLJRTTWHV-NYYWCZLTSA-N
MW330.38 g/mol
LogP3.36
Rot. Bonds4

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

(E)-3-(4-fluorophenyl)-N-[(4-methoxyphenyl)carbamothioyl]prop-2-enamide (PubChem CID 786726) has the molecular formula C17H15FN2O2S and a molecular weight of 330.38 g/mol. Its IUPAC name is (E)-3-(4-fluorophenyl)-N-[(4-methoxyphenyl)carbamothioyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-fluorophenyl)-N-[(4-methoxyphenyl)carbamothioyl]prop-2-enamide
PubChem CID786726
Molecular FormulaC17H15FN2O2S
Molecular Weight330.38 g/mol
Exact Mass330.08
IUPAC Name(E)-3-(4-fluorophenyl)-N-[(4-methoxyphenyl)carbamothioyl]prop-2-enamide
SMILESCOc1ccc(NC(=S)NC(=O)/C=C/c2ccc(F)cc2)cc1
InChIInChI=1S/C17H15FN2O2S/c1-22-15-9-7-14(8-10-15)19-17(23)20-16(21)11-4-12-2-5-13(18)6-3-12/h2-11H,1H3,(H2,19,20,21,23)/b11-4+
InChIKeyPNERYTLJRTTWHV-NYYWCZLTSA-N
XLogP3.36
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[(4-methoxyphenyl)carbamothioyl]prop-2-enamide?
The IUPAC name of (E)-3-(4-fluorophenyl)-N-[(4-methoxyphenyl)carbamothioyl]prop-2-enamide (CID 786726) is (E)-3-(4-fluorophenyl)-N-[(4-methoxyphenyl)carbamothioyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(4-fluorophenyl)-N-[(4-methoxyphenyl)carbamothioyl]prop-2-enamide?
The canonical SMILES for (E)-3-(4-fluorophenyl)-N-[(4-methoxyphenyl)carbamothioyl]prop-2-enamide is COc1ccc(NC(=S)NC(=O)/C=C/c2ccc(F)cc2)cc1.
What is the InChIKey of (E)-3-(4-fluorophenyl)-N-[(4-methoxyphenyl)carbamothioyl]prop-2-enamide?
The InChIKey is PNERYTLJRTTWHV-NYYWCZLTSA-N. The full InChI is InChI=1S/C17H15FN2O2S/c1-22-15-9-7-14(8-10-15)19-17(23)20-16(21)11-4-12-2-5-13(18)6-3-12/h2-11H,1H3,(H2,19,20,21,23)/b11-4+.
What are the key properties of (E)-3-(4-fluorophenyl)-N-[(4-methoxyphenyl)carbamothioyl]prop-2-enamide?
(E)-3-(4-fluorophenyl)-N-[(4-methoxyphenyl)carbamothioyl]prop-2-enamide has a molecular weight of 330.38 g/mol, XLogP of 3.36, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-fluorophenyl)-N-[(4-methoxyphenyl)carbamothioyl]prop-2-enamide is sourced from PubChem (CID 786726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).