(E)-3-(3,4-dihydroxyphenyl)-N-[(4-fluorophenyl)methyl]prop-2-enethioamide

C16H14FNO2S — CID 141444162

IUPAC(E)-3-(3,4-dihydroxyphenyl)-N-[(4-fluorophenyl)methyl]prop-2-enethioamide
SMILESOc1ccc(/C=C/C(=S)NCc2ccc(F)cc2)cc1O
InChIInChI=1S/C16H14FNO2S/c17-13-5-1-12(2-6-13)10-18-16(21)8-4-11-3-7-14(19)15(20)9-11/h1-9,19-20H,10H2,(H,18,21)/b8-4+
InChIKeyAOYCKCCPAIWKGD-XBXARRHUSA-N
MW303.36 g/mol
LogP3.37
Rot. Bonds4

About (E)-3-(3,4-dihydroxyphenyl)-N-[(4-fluorophenyl)methyl]prop-2-enethioamide

(E)-3-(3,4-dihydroxyphenyl)-N-[(4-fluorophenyl)methyl]prop-2-enethioamide (PubChem CID 141444162) has the molecular formula C16H14FNO2S and a molecular weight of 303.36 g/mol. Its IUPAC name is (E)-3-(3,4-dihydroxyphenyl)-N-[(4-fluorophenyl)methyl]prop-2-enethioamide.

Molecular Properties

Compound Name(E)-3-(3,4-dihydroxyphenyl)-N-[(4-fluorophenyl)methyl]prop-2-enethioamide
PubChem CID141444162
Molecular FormulaC16H14FNO2S
Molecular Weight303.36 g/mol
Exact Mass303.07
IUPAC Name(E)-3-(3,4-dihydroxyphenyl)-N-[(4-fluorophenyl)methyl]prop-2-enethioamide
SMILESOc1ccc(/C=C/C(=S)NCc2ccc(F)cc2)cc1O
InChIInChI=1S/C16H14FNO2S/c17-13-5-1-12(2-6-13)10-18-16(21)8-4-11-3-7-14(19)15(20)9-11/h1-9,19-20H,10H2,(H,18,21)/b8-4+
InChIKeyAOYCKCCPAIWKGD-XBXARRHUSA-N
XLogP3.37
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'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-(3,4-dihydroxyphenyl)-N-[(4-fluorophenyl)methyl]prop-2-enethioamide?
The IUPAC name of (E)-3-(3,4-dihydroxyphenyl)-N-[(4-fluorophenyl)methyl]prop-2-enethioamide (CID 141444162) is (E)-3-(3,4-dihydroxyphenyl)-N-[(4-fluorophenyl)methyl]prop-2-enethioamide.
What is the SMILES notation for (E)-3-(3,4-dihydroxyphenyl)-N-[(4-fluorophenyl)methyl]prop-2-enethioamide?
The canonical SMILES for (E)-3-(3,4-dihydroxyphenyl)-N-[(4-fluorophenyl)methyl]prop-2-enethioamide is Oc1ccc(/C=C/C(=S)NCc2ccc(F)cc2)cc1O.
What is the InChIKey of (E)-3-(3,4-dihydroxyphenyl)-N-[(4-fluorophenyl)methyl]prop-2-enethioamide?
The InChIKey is AOYCKCCPAIWKGD-XBXARRHUSA-N. The full InChI is InChI=1S/C16H14FNO2S/c17-13-5-1-12(2-6-13)10-18-16(21)8-4-11-3-7-14(19)15(20)9-11/h1-9,19-20H,10H2,(H,18,21)/b8-4+.
What are the key properties of (E)-3-(3,4-dihydroxyphenyl)-N-[(4-fluorophenyl)methyl]prop-2-enethioamide?
(E)-3-(3,4-dihydroxyphenyl)-N-[(4-fluorophenyl)methyl]prop-2-enethioamide has a molecular weight of 303.36 g/mol, XLogP of 3.37, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dihydroxyphenyl)-N-[(4-fluorophenyl)methyl]prop-2-enethioamide is sourced from PubChem (CID 141444162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).