N-(3-amino-4-fluorophenyl)-2-(3-hydroxybutan-2-ylsulfanyl)acetamide

C12H17FN2O2S — CID 107770467

IUPACN-(3-amino-4-fluorophenyl)-2-(3-hydroxybutan-2-ylsulfanyl)acetamide
SMILESCC(O)C(C)SCC(=O)Nc1ccc(F)c(N)c1
InChIInChI=1S/C12H17FN2O2S/c1-7(16)8(2)18-6-12(17)15-9-3-4-10(13)11(14)5-9/h3-5,7-8,16H,6,14H2,1-2H3,(H,15,17)
InChIKeyLHMSEXBBQPFYEG-UHFFFAOYSA-N
MW272.34 g/mol
LogP1.85
Rot. Bonds5

About N-(3-amino-4-fluorophenyl)-2-(3-hydroxybutan-2-ylsulfanyl)acetamide

N-(3-amino-4-fluorophenyl)-2-(3-hydroxybutan-2-ylsulfanyl)acetamide (PubChem CID 107770467) has the molecular formula C12H17FN2O2S and a molecular weight of 272.34 g/mol. Its IUPAC name is N-(3-amino-4-fluorophenyl)-2-(3-hydroxybutan-2-ylsulfanyl)acetamide.

Molecular Properties

Compound NameN-(3-amino-4-fluorophenyl)-2-(3-hydroxybutan-2-ylsulfanyl)acetamide
PubChem CID107770467
Molecular FormulaC12H17FN2O2S
Molecular Weight272.34 g/mol
Exact Mass272.10
IUPAC NameN-(3-amino-4-fluorophenyl)-2-(3-hydroxybutan-2-ylsulfanyl)acetamide
SMILESCC(O)C(C)SCC(=O)Nc1ccc(F)c(N)c1
InChIInChI=1S/C12H17FN2O2S/c1-7(16)8(2)18-6-12(17)15-9-3-4-10(13)11(14)5-9/h3-5,7-8,16H,6,14H2,1-2H3,(H,15,17)
InChIKeyLHMSEXBBQPFYEG-UHFFFAOYSA-N
XLogP1.85
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3-amino-4-methylphenyl)-2-(3-hydroxybutan-2-ylsulfanyl)acetamide
CID 107770544
N-(3,4-dimethylphenyl)-2-(3-hydroxybutan-2-ylsulfanyl)acetamide
CID 113244448
N-(3-amino-4-fluorophenyl)-3-propan-2-ylsulfanylpropanamide
CID 60885351
N-(3-amino-4-fluorophenyl)-4-(3-methylbutan-2-ylsulfanyl)butanamide
CID 107748717
2-[(2S,3R)-3-hydroxybutan-2-yl]sulfanyl-N-(4-methylphenyl)acetamide
CID 96537329
N-(3-amino-4-fluorophenyl)-2-(3,4-difluorophenyl)sulfanylacetamide
CID 43345163
N-(3-amino-4-fluorophenyl)-3,4,4-trimethylpentanamide
CID 63834446
N-(3-amino-4-fluorophenyl)-2-methylbutanamide
CID 16795322
N-(3-amino-4-fluorophenyl)-4-(4-hydroxybutan-2-ylsulfanyl)butanamide
CID 66138076
N-(4-bromo-2-fluorophenyl)-2-(3-hydroxybutan-2-ylsulfanyl)acetamide
CID 113244444
N-(3-amino-4-fluorophenyl)-3-(dipropylamino)propanamide
CID 16779657
N-(3-amino-4-fluorophenyl)-3-butan-2-yloxypropanamide
CID 54943572

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-4-fluorophenyl)-2-(3-hydroxybutan-2-ylsulfanyl)acetamide?
The IUPAC name of N-(3-amino-4-fluorophenyl)-2-(3-hydroxybutan-2-ylsulfanyl)acetamide (CID 107770467) is N-(3-amino-4-fluorophenyl)-2-(3-hydroxybutan-2-ylsulfanyl)acetamide.
What is the SMILES notation for N-(3-amino-4-fluorophenyl)-2-(3-hydroxybutan-2-ylsulfanyl)acetamide?
The canonical SMILES for N-(3-amino-4-fluorophenyl)-2-(3-hydroxybutan-2-ylsulfanyl)acetamide is CC(O)C(C)SCC(=O)Nc1ccc(F)c(N)c1.
What is the InChIKey of N-(3-amino-4-fluorophenyl)-2-(3-hydroxybutan-2-ylsulfanyl)acetamide?
The InChIKey is LHMSEXBBQPFYEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2O2S/c1-7(16)8(2)18-6-12(17)15-9-3-4-10(13)11(14)5-9/h3-5,7-8,16H,6,14H2,1-2H3,(H,15,17).
What are the key properties of N-(3-amino-4-fluorophenyl)-2-(3-hydroxybutan-2-ylsulfanyl)acetamide?
N-(3-amino-4-fluorophenyl)-2-(3-hydroxybutan-2-ylsulfanyl)acetamide has a molecular weight of 272.34 g/mol, XLogP of 1.85, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-4-fluorophenyl)-2-(3-hydroxybutan-2-ylsulfanyl)acetamide is sourced from PubChem (CID 107770467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).