2-(1-aminopropan-2-ylsulfanyl)-N-[(4-fluoro-3-methylphenyl)methyl]acetamide

C13H19FN2OS — CID 66218348

IUPAC2-(1-aminopropan-2-ylsulfanyl)-N-[(4-fluoro-3-methylphenyl)methyl]acetamide
SMILESCc1cc(CNC(=O)CSC(C)CN)ccc1F
InChIInChI=1S/C13H19FN2OS/c1-9-5-11(3-4-12(9)14)7-16-13(17)8-18-10(2)6-15/h3-5,10H,6-8,15H2,1-2H3,(H,16,17)
InChIKeyHHDHQMCMXVEYOB-UHFFFAOYSA-N
MW270.37 g/mol
LogP1.83
Rot. Bonds6

About 2-(1-aminopropan-2-ylsulfanyl)-N-[(4-fluoro-3-methylphenyl)methyl]acetamide

2-(1-aminopropan-2-ylsulfanyl)-N-[(4-fluoro-3-methylphenyl)methyl]acetamide (PubChem CID 66218348) has the molecular formula C13H19FN2OS and a molecular weight of 270.37 g/mol. Its IUPAC name is 2-(1-aminopropan-2-ylsulfanyl)-N-[(4-fluoro-3-methylphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-(1-aminopropan-2-ylsulfanyl)-N-[(4-fluoro-3-methylphenyl)methyl]acetamide
PubChem CID66218348
Molecular FormulaC13H19FN2OS
Molecular Weight270.37 g/mol
Exact Mass270.12
IUPAC Name2-(1-aminopropan-2-ylsulfanyl)-N-[(4-fluoro-3-methylphenyl)methyl]acetamide
SMILESCc1cc(CNC(=O)CSC(C)CN)ccc1F
InChIInChI=1S/C13H19FN2OS/c1-9-5-11(3-4-12(9)14)7-16-13(17)8-18-10(2)6-15/h3-5,10H,6-8,15H2,1-2H3,(H,16,17)
InChIKeyHHDHQMCMXVEYOB-UHFFFAOYSA-N
XLogP1.83
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-fluoro-3-methylphenyl)methyl]-2-(1-hydroxypropan-2-ylsulfanyl)acetamide
CID 112695416
N-[(3-fluoro-4-methylphenyl)methyl]-2-(1-hydroxypropan-2-ylsulfanyl)acetamide
CID 112695391
2-amino-4-[(4-fluoro-3-methylphenyl)methylamino]-4-oxobutanoic acid
CID 115181057
1-amino-3-[(4-fluoro-3-methylphenyl)methyl]urea
CID 115192598
N-[(4-fluoro-3-methylphenyl)methyl]-2-(4-methoxyphenyl)sulfanylacetamide
CID 29304367
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(4-fluoro-3-methylphenyl)methyl]acetamide
CID 30580573
N-[(4-fluoro-3-methylphenyl)methyl]-3-(4-fluorophenyl)propanamide
CID 18129844
3-amino-N-[(4-fluoro-3-methylphenyl)methyl]-2,2-dimethylpropanamide
CID 115154630
methyl 4-[(4-fluoro-3-methylphenyl)methylamino]-4-oxobutanoate
CID 110779721
N-[(4-fluoro-3-methylphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 30619760
2-[(5-chlorothiophen-2-yl)methylsulfanyl]-N-[(4-fluoro-3-methylphenyl)methyl]acetamide
CID 37017604
2-(aminomethyl)-3-(4-fluoro-3-methylphenyl)-N-propan-2-ylpropanamide
CID 62121929

Frequently Asked Questions

What is the IUPAC name of 2-(1-aminopropan-2-ylsulfanyl)-N-[(4-fluoro-3-methylphenyl)methyl]acetamide?
The IUPAC name of 2-(1-aminopropan-2-ylsulfanyl)-N-[(4-fluoro-3-methylphenyl)methyl]acetamide (CID 66218348) is 2-(1-aminopropan-2-ylsulfanyl)-N-[(4-fluoro-3-methylphenyl)methyl]acetamide.
What is the SMILES notation for 2-(1-aminopropan-2-ylsulfanyl)-N-[(4-fluoro-3-methylphenyl)methyl]acetamide?
The canonical SMILES for 2-(1-aminopropan-2-ylsulfanyl)-N-[(4-fluoro-3-methylphenyl)methyl]acetamide is Cc1cc(CNC(=O)CSC(C)CN)ccc1F.
What is the InChIKey of 2-(1-aminopropan-2-ylsulfanyl)-N-[(4-fluoro-3-methylphenyl)methyl]acetamide?
The InChIKey is HHDHQMCMXVEYOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN2OS/c1-9-5-11(3-4-12(9)14)7-16-13(17)8-18-10(2)6-15/h3-5,10H,6-8,15H2,1-2H3,(H,16,17).
What are the key properties of 2-(1-aminopropan-2-ylsulfanyl)-N-[(4-fluoro-3-methylphenyl)methyl]acetamide?
2-(1-aminopropan-2-ylsulfanyl)-N-[(4-fluoro-3-methylphenyl)methyl]acetamide has a molecular weight of 270.37 g/mol, XLogP of 1.83, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-aminopropan-2-ylsulfanyl)-N-[(4-fluoro-3-methylphenyl)methyl]acetamide is sourced from PubChem (CID 66218348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).