(E)-N-(2-tert-butylsulfanylethyl)-3-(4-fluorophenyl)prop-2-enamide

C15H20FNOS — CID 2287752

IUPAC(E)-N-(2-tert-butylsulfanylethyl)-3-(4-fluorophenyl)prop-2-enamide
SMILESCC(C)(C)SCCNC(=O)/C=C/c1ccc(F)cc1
InChIInChI=1S/C15H20FNOS/c1-15(2,3)19-11-10-17-14(18)9-6-12-4-7-13(16)8-5-12/h4-9H,10-11H2,1-3H3,(H,17,18)/b9-6+
InChIKeyAXNNUFZXRDEQFA-RMKNXTFCSA-N
MW281.40 g/mol
LogP3.49
Rot. Bonds5

About (E)-N-(2-tert-butylsulfanylethyl)-3-(4-fluorophenyl)prop-2-enamide

(E)-N-(2-tert-butylsulfanylethyl)-3-(4-fluorophenyl)prop-2-enamide (PubChem CID 2287752) has the molecular formula C15H20FNOS and a molecular weight of 281.40 g/mol. Its IUPAC name is (E)-N-(2-tert-butylsulfanylethyl)-3-(4-fluorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(2-tert-butylsulfanylethyl)-3-(4-fluorophenyl)prop-2-enamide
PubChem CID2287752
Molecular FormulaC15H20FNOS
Molecular Weight281.40 g/mol
Exact Mass281.12
IUPAC Name(E)-N-(2-tert-butylsulfanylethyl)-3-(4-fluorophenyl)prop-2-enamide
SMILESCC(C)(C)SCCNC(=O)/C=C/c1ccc(F)cc1
InChIInChI=1S/C15H20FNOS/c1-15(2,3)19-11-10-17-14(18)9-6-12-4-7-13(16)8-5-12/h4-9H,10-11H2,1-3H3,(H,17,18)/b9-6+
InChIKeyAXNNUFZXRDEQFA-RMKNXTFCSA-N
XLogP3.49
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-N-(2-tert-butylsulfanylethyl)-3-(4-fluorophenyl)prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Cinnamamide, N-allyl-, (E)-
CID 5371820
(2E)-N-pentyl-3-phenylprop-2-enamide
CID 5385502
N-[2-(benzylthio)ethyl]-3-phenylacrylamide
CID 2284565
3-[(2-fluorobenzyl)thio]-N-(2-methoxyethyl)propanamide
CID 3236068
N-cyclopentyl-2-[(4-fluorobenzyl)thio]acetamide
CID 3244937
2-methyl-N-(2-oxotetrahydro-3-thienyl)-3-phenylacrylamide
CID 5737635
2-(benzylsulfanyl)-N-[2-(4-fluorophenyl)ethyl]acetamide
CID 891225
N1-[2-(tert-butylthio)ethyl]-3-phenylacrylamide
CID 5713908
S-(2-Acetamidoethyl) benzenecarbothioate
CID 281604
3-(4-fluorophenyl)-N-(1-isopropyl-2-methylpropyl)acrylamide
CID 881322
2-[(diphenylmethyl)sulfanyl]-N-(prop-2-en-1-yl)acetamide
CID 47003831
2-((Bis(4-fluorophenyl)methyl)thio)-N-butylacetamide
CID 60352097

Frequently Asked Questions

What is the IUPAC name of (E)-N-(2-tert-butylsulfanylethyl)-3-(4-fluorophenyl)prop-2-enamide?
The IUPAC name of (E)-N-(2-tert-butylsulfanylethyl)-3-(4-fluorophenyl)prop-2-enamide (CID 2287752) is (E)-N-(2-tert-butylsulfanylethyl)-3-(4-fluorophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(2-tert-butylsulfanylethyl)-3-(4-fluorophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-(2-tert-butylsulfanylethyl)-3-(4-fluorophenyl)prop-2-enamide is CC(C)(C)SCCNC(=O)/C=C/c1ccc(F)cc1.
What is the InChIKey of (E)-N-(2-tert-butylsulfanylethyl)-3-(4-fluorophenyl)prop-2-enamide?
The InChIKey is AXNNUFZXRDEQFA-RMKNXTFCSA-N. The full InChI is InChI=1S/C15H20FNOS/c1-15(2,3)19-11-10-17-14(18)9-6-12-4-7-13(16)8-5-12/h4-9H,10-11H2,1-3H3,(H,17,18)/b9-6+.
What are the key properties of (E)-N-(2-tert-butylsulfanylethyl)-3-(4-fluorophenyl)prop-2-enamide?
(E)-N-(2-tert-butylsulfanylethyl)-3-(4-fluorophenyl)prop-2-enamide has a molecular weight of 281.40 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(2-tert-butylsulfanylethyl)-3-(4-fluorophenyl)prop-2-enamide is sourced from PubChem (CID 2287752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).