2-[benzyl(methyl)amino]-2-(4-fluorophenyl)ethanethioamide

C16H17FN2S — CID 84749344

IUPAC2-[benzyl(methyl)amino]-2-(4-fluorophenyl)ethanethioamide
SMILESCN(Cc1ccccc1)C(C(N)=S)c1ccc(F)cc1
InChIInChI=1S/C16H17FN2S/c1-19(11-12-5-3-2-4-6-12)15(16(18)20)13-7-9-14(17)10-8-13/h2-10,15H,11H2,1H3,(H2,18,20)
InChIKeyWMSBYXFKERYOOQ-UHFFFAOYSA-N
MW288.39 g/mol
LogP3.28
Rot. Bonds5

About 2-[benzyl(methyl)amino]-2-(4-fluorophenyl)ethanethioamide

2-[benzyl(methyl)amino]-2-(4-fluorophenyl)ethanethioamide (PubChem CID 84749344) has the molecular formula C16H17FN2S and a molecular weight of 288.39 g/mol. Its IUPAC name is 2-[benzyl(methyl)amino]-2-(4-fluorophenyl)ethanethioamide.

Molecular Properties

Compound Name2-[benzyl(methyl)amino]-2-(4-fluorophenyl)ethanethioamide
PubChem CID84749344
Molecular FormulaC16H17FN2S
Molecular Weight288.39 g/mol
Exact Mass288.11
IUPAC Name2-[benzyl(methyl)amino]-2-(4-fluorophenyl)ethanethioamide
SMILESCN(Cc1ccccc1)C(C(N)=S)c1ccc(F)cc1
InChIInChI=1S/C16H17FN2S/c1-19(11-12-5-3-2-4-6-12)15(16(18)20)13-7-9-14(17)10-8-13/h2-10,15H,11H2,1H3,(H2,18,20)
InChIKeyWMSBYXFKERYOOQ-UHFFFAOYSA-N
XLogP3.28
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[benzyl(methyl)amino]-2-thiophen-3-ylethanethioamide
CID 84749380
(2R)-2-[benzyl(methyl)amino]-2-phenylacetamide;hydrate;hydrochloride
CID 68952302
2-[2-hydroxyethyl(methyl)amino]-2-phenylethanethioamide
CID 84749659
N'-benzyl-1-(4-fluorophenyl)-N'-methylethane-1,2-diamine
CID 18070991
2-[(4-fluorophenyl)methyl-methylamino]-N-(methylcarbamoyl)-2-phenylacetamide
CID 51167401
N-cyclopropyl-2-(4-fluorophenyl)-2-[(4-fluorophenyl)methyl-methylamino]acetamide
CID 24594082
2-[ethyl(2-hydroxyethyl)amino]-2-(4-fluorophenyl)ethanethioamide
CID 84749485
methyl (2S)-3-(dibenzylamino)-2-(4-fluorophenyl)propanoate
CID 162417339
2-[(3-fluorophenyl)methyl-methylamino]-N,N-dimethyl-2-phenylacetamide
CID 78815730
2-[butyl(ethyl)amino]-2-(4-fluorophenyl)ethanethioamide
CID 84749057
2-(3-fluorophenyl)-2-[methyl-[(4-phenylphenyl)methyl]amino]acetamide
CID 86886828
2-[benzyl(methyl)amino]-2-(2-fluorophenyl)acetic acid
CID 84751337

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl(methyl)amino]-2-(4-fluorophenyl)ethanethioamide?
The IUPAC name of 2-[benzyl(methyl)amino]-2-(4-fluorophenyl)ethanethioamide (CID 84749344) is 2-[benzyl(methyl)amino]-2-(4-fluorophenyl)ethanethioamide.
What is the SMILES notation for 2-[benzyl(methyl)amino]-2-(4-fluorophenyl)ethanethioamide?
The canonical SMILES for 2-[benzyl(methyl)amino]-2-(4-fluorophenyl)ethanethioamide is CN(Cc1ccccc1)C(C(N)=S)c1ccc(F)cc1.
What is the InChIKey of 2-[benzyl(methyl)amino]-2-(4-fluorophenyl)ethanethioamide?
The InChIKey is WMSBYXFKERYOOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2S/c1-19(11-12-5-3-2-4-6-12)15(16(18)20)13-7-9-14(17)10-8-13/h2-10,15H,11H2,1H3,(H2,18,20).
What are the key properties of 2-[benzyl(methyl)amino]-2-(4-fluorophenyl)ethanethioamide?
2-[benzyl(methyl)amino]-2-(4-fluorophenyl)ethanethioamide has a molecular weight of 288.39 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl(methyl)amino]-2-(4-fluorophenyl)ethanethioamide is sourced from PubChem (CID 84749344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).