N-(2-aminophenyl)-2-(oxetan-3-ylsulfanyl)propanamide

C12H16N2O2S — CID 79326942

IUPACN-(2-aminophenyl)-2-(oxetan-3-ylsulfanyl)propanamide
SMILESCC(SC1COC1)C(=O)Nc1ccccc1N
InChIInChI=1S/C12H16N2O2S/c1-8(17-9-6-16-7-9)12(15)14-11-5-3-2-4-10(11)13/h2-5,8-9H,6-7,13H2,1H3,(H,14,15)
InChIKeyRXWQZCODRWWLKO-UHFFFAOYSA-N
MW252.34 g/mol
LogP1.73
Rot. Bonds4

About N-(2-aminophenyl)-2-(oxetan-3-ylsulfanyl)propanamide

N-(2-aminophenyl)-2-(oxetan-3-ylsulfanyl)propanamide (PubChem CID 79326942) has the molecular formula C12H16N2O2S and a molecular weight of 252.34 g/mol. Its IUPAC name is N-(2-aminophenyl)-2-(oxetan-3-ylsulfanyl)propanamide.

Molecular Properties

Compound NameN-(2-aminophenyl)-2-(oxetan-3-ylsulfanyl)propanamide
PubChem CID79326942
Molecular FormulaC12H16N2O2S
Molecular Weight252.34 g/mol
Exact Mass252.09
IUPAC NameN-(2-aminophenyl)-2-(oxetan-3-ylsulfanyl)propanamide
SMILESCC(SC1COC1)C(=O)Nc1ccccc1N
InChIInChI=1S/C12H16N2O2S/c1-8(17-9-6-16-7-9)12(15)14-11-5-3-2-4-10(11)13/h2-5,8-9H,6-7,13H2,1H3,(H,14,15)
InChIKeyRXWQZCODRWWLKO-UHFFFAOYSA-N
XLogP1.73
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-aminophenyl)-2-(furan-2-ylmethylsulfanyl)propanamide
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(2R)-2-amino-N-(2-aminophenyl)propanamide;hydrochloride
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CID 43568725
N-(2-aminophenyl)-2-(2-methoxyphenyl)sulfanylpropanamide
CID 61298351
N-(2-aminophenyl)-2-(3,3-dimethylmorpholin-4-yl)propanamide
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N-(2-aminophenyl)-2-cyclobutyloxypropanamide
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N-(2-aminophenyl)acetamide;2-methanidylpropane;vanadium(2+)
CID 153457478
[1-(2-aminoanilino)-1-oxopropan-2-yl] acetate
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CID 8705609

Frequently Asked Questions

What is the IUPAC name of N-(2-aminophenyl)-2-(oxetan-3-ylsulfanyl)propanamide?
The IUPAC name of N-(2-aminophenyl)-2-(oxetan-3-ylsulfanyl)propanamide (CID 79326942) is N-(2-aminophenyl)-2-(oxetan-3-ylsulfanyl)propanamide.
What is the SMILES notation for N-(2-aminophenyl)-2-(oxetan-3-ylsulfanyl)propanamide?
The canonical SMILES for N-(2-aminophenyl)-2-(oxetan-3-ylsulfanyl)propanamide is CC(SC1COC1)C(=O)Nc1ccccc1N.
What is the InChIKey of N-(2-aminophenyl)-2-(oxetan-3-ylsulfanyl)propanamide?
The InChIKey is RXWQZCODRWWLKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2S/c1-8(17-9-6-16-7-9)12(15)14-11-5-3-2-4-10(11)13/h2-5,8-9H,6-7,13H2,1H3,(H,14,15).
What are the key properties of N-(2-aminophenyl)-2-(oxetan-3-ylsulfanyl)propanamide?
N-(2-aminophenyl)-2-(oxetan-3-ylsulfanyl)propanamide has a molecular weight of 252.34 g/mol, XLogP of 1.73, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminophenyl)-2-(oxetan-3-ylsulfanyl)propanamide is sourced from PubChem (CID 79326942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).