(E)-N-[(4-fluorophenyl)methyl]-3-(4-methylsulfanylphenyl)prop-2-enamide

C17H16FNOS — CID 2060421

IUPAC(E)-N-[(4-fluorophenyl)methyl]-3-(4-methylsulfanylphenyl)prop-2-enamide
SMILESCSc1ccc(/C=C/C(=O)NCc2ccc(F)cc2)cc1
InChIInChI=1S/C17H16FNOS/c1-21-16-9-4-13(5-10-16)6-11-17(20)19-12-14-2-7-15(18)8-3-14/h2-11H,12H2,1H3,(H,19,20)/b11-6+
InChIKeySWEYCBYVOFGREZ-IZZDOVSWSA-N
MW301.39 g/mol
LogP3.88
Rot. Bonds5

About (E)-N-[(4-fluorophenyl)methyl]-3-(4-methylsulfanylphenyl)prop-2-enamide

(E)-N-[(4-fluorophenyl)methyl]-3-(4-methylsulfanylphenyl)prop-2-enamide (PubChem CID 2060421) has the molecular formula C17H16FNOS and a molecular weight of 301.39 g/mol. Its IUPAC name is (E)-N-[(4-fluorophenyl)methyl]-3-(4-methylsulfanylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(4-fluorophenyl)methyl]-3-(4-methylsulfanylphenyl)prop-2-enamide
PubChem CID2060421
Molecular FormulaC17H16FNOS
Molecular Weight301.39 g/mol
Exact Mass301.09
IUPAC Name(E)-N-[(4-fluorophenyl)methyl]-3-(4-methylsulfanylphenyl)prop-2-enamide
SMILESCSc1ccc(/C=C/C(=O)NCc2ccc(F)cc2)cc1
InChIInChI=1S/C17H16FNOS/c1-21-16-9-4-13(5-10-16)6-11-17(20)19-12-14-2-7-15(18)8-3-14/h2-11H,12H2,1H3,(H,19,20)/b11-6+
InChIKeySWEYCBYVOFGREZ-IZZDOVSWSA-N
XLogP3.88
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-2-[(4-methylphenyl)sulfanyl]acetamide
CID 846551
N-benzyl-2-(phenylthio)acetamide
CID 846429
N-(1-phenylethyl)-2-phenylsulfanylacetamide
CID 2889950
2-(benzylthio)-N-(4-methylbenzyl)acetamide
CID 817430
2-[(4-methylphenyl)thio]-N-(2-phenylethyl)acetamide
CID 846869
N-[(2-methylphenyl)methyl]-2-[(4-methylphenyl)thio]acetamide
CID 881507
N-[2-(4-fluorophenyl)ethyl]-2-(4-methylphenyl)sulfanylacetamide
CID 977302
N-(2-phenylethyl)-2-(phenylthio)propanamide
CID 2889783
N-(4-fluorobenzyl)-2-[(4-methylphenyl)thio]propanamide
CID 2977027
2-fluoro-N-[2-(4-methylphenyl)sulfanylethyl]benzamide
CID 2985265
N-(4-fluorobenzyl)-2-[(4-methylbenzyl)thio]acetamide
CID 3332623
N-(4-fluorobenzyl)-2-[(4-fluorobenzyl)thio]acetamide
CID 5045192

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(4-fluorophenyl)methyl]-3-(4-methylsulfanylphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[(4-fluorophenyl)methyl]-3-(4-methylsulfanylphenyl)prop-2-enamide (CID 2060421) is (E)-N-[(4-fluorophenyl)methyl]-3-(4-methylsulfanylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(4-fluorophenyl)methyl]-3-(4-methylsulfanylphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[(4-fluorophenyl)methyl]-3-(4-methylsulfanylphenyl)prop-2-enamide is CSc1ccc(/C=C/C(=O)NCc2ccc(F)cc2)cc1.
What is the InChIKey of (E)-N-[(4-fluorophenyl)methyl]-3-(4-methylsulfanylphenyl)prop-2-enamide?
The InChIKey is SWEYCBYVOFGREZ-IZZDOVSWSA-N. The full InChI is InChI=1S/C17H16FNOS/c1-21-16-9-4-13(5-10-16)6-11-17(20)19-12-14-2-7-15(18)8-3-14/h2-11H,12H2,1H3,(H,19,20)/b11-6+.
What are the key properties of (E)-N-[(4-fluorophenyl)methyl]-3-(4-methylsulfanylphenyl)prop-2-enamide?
(E)-N-[(4-fluorophenyl)methyl]-3-(4-methylsulfanylphenyl)prop-2-enamide has a molecular weight of 301.39 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(4-fluorophenyl)methyl]-3-(4-methylsulfanylphenyl)prop-2-enamide is sourced from PubChem (CID 2060421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).