3-phenylsulfanyl-N-[2-[3-(trifluoromethyl)phenyl]ethyl]prop-2-enamide

C18H16F3NOS — CID 3723972

IUPAC3-phenylsulfanyl-N-[2-[3-(trifluoromethyl)phenyl]ethyl]prop-2-enamide
SMILESO=C(C=CSc1ccccc1)NCCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H16F3NOS/c19-18(20,21)15-6-4-5-14(13-15)9-11-22-17(23)10-12-24-16-7-2-1-3-8-16/h1-8,10,12-13H,9,11H2,(H,22,23)
InChIKeyRWGNTJWLOHQPGR-UHFFFAOYSA-N
MW351.39 g/mol
LogP4.67
Rot. Bonds6

About 3-phenylsulfanyl-N-[2-[3-(trifluoromethyl)phenyl]ethyl]prop-2-enamide

3-phenylsulfanyl-N-[2-[3-(trifluoromethyl)phenyl]ethyl]prop-2-enamide (PubChem CID 3723972) has the molecular formula C18H16F3NOS and a molecular weight of 351.39 g/mol. Its IUPAC name is 3-phenylsulfanyl-N-[2-[3-(trifluoromethyl)phenyl]ethyl]prop-2-enamide.

Molecular Properties

Compound Name3-phenylsulfanyl-N-[2-[3-(trifluoromethyl)phenyl]ethyl]prop-2-enamide
PubChem CID3723972
Molecular FormulaC18H16F3NOS
Molecular Weight351.39 g/mol
Exact Mass351.09
IUPAC Name3-phenylsulfanyl-N-[2-[3-(trifluoromethyl)phenyl]ethyl]prop-2-enamide
SMILESO=C(C=CSc1ccccc1)NCCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H16F3NOS/c19-18(20,21)15-6-4-5-14(13-15)9-11-22-17(23)10-12-24-16-7-2-1-3-8-16/h1-8,10,12-13H,9,11H2,(H,22,23)
InChIKeyRWGNTJWLOHQPGR-UHFFFAOYSA-N
XLogP4.67
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.39
LogP ≤ 54.67
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-(phenylthio)acetamide
CID 846429
N-(1-phenylethyl)-2-phenylsulfanylacetamide
CID 2889950
2-[(4-methylphenyl)thio]-N-(2-phenylethyl)acetamide
CID 846869
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-[(4-fluorobenzyl)thio]-N-[2-(4-methylphenyl)ethyl]acetamide
CID 3324373
3-[(3-fluorobenzyl)thio]-N-(2-phenylethyl)propanamide
CID 5055551
2-((Bis(4-fluorophenyl)methyl)thio)-N-(3-phenylpropyl)acetamide
CID 76318212
N-Phenethyl-2-phenylsulfanyl-acetamide
CID 846686
N-[(4-fluorophenyl)methyl]-2-phenylsulfanylacetamide
CID 894919
N-benzyl-2-[3-(trifluoromethyl)phenyl]sulfanylacetamide
CID 2579184

Frequently Asked Questions

What is the IUPAC name of 3-phenylsulfanyl-N-[2-[3-(trifluoromethyl)phenyl]ethyl]prop-2-enamide?
The IUPAC name of 3-phenylsulfanyl-N-[2-[3-(trifluoromethyl)phenyl]ethyl]prop-2-enamide (CID 3723972) is 3-phenylsulfanyl-N-[2-[3-(trifluoromethyl)phenyl]ethyl]prop-2-enamide.
What is the SMILES notation for 3-phenylsulfanyl-N-[2-[3-(trifluoromethyl)phenyl]ethyl]prop-2-enamide?
The canonical SMILES for 3-phenylsulfanyl-N-[2-[3-(trifluoromethyl)phenyl]ethyl]prop-2-enamide is O=C(C=CSc1ccccc1)NCCc1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-phenylsulfanyl-N-[2-[3-(trifluoromethyl)phenyl]ethyl]prop-2-enamide?
The InChIKey is RWGNTJWLOHQPGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3NOS/c19-18(20,21)15-6-4-5-14(13-15)9-11-22-17(23)10-12-24-16-7-2-1-3-8-16/h1-8,10,12-13H,9,11H2,(H,22,23).
What are the key properties of 3-phenylsulfanyl-N-[2-[3-(trifluoromethyl)phenyl]ethyl]prop-2-enamide?
3-phenylsulfanyl-N-[2-[3-(trifluoromethyl)phenyl]ethyl]prop-2-enamide has a molecular weight of 351.39 g/mol, XLogP of 4.67, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylsulfanyl-N-[2-[3-(trifluoromethyl)phenyl]ethyl]prop-2-enamide is sourced from PubChem (CID 3723972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).