N-(2-phenylsulfanylethyl)-4-(propan-2-ylamino)butanamide

C15H24N2OS — CID 54881093

IUPACN-(2-phenylsulfanylethyl)-4-(propan-2-ylamino)butanamide
SMILESCC(C)NCCCC(=O)NCCSc1ccccc1
InChIInChI=1S/C15H24N2OS/c1-13(2)16-10-6-9-15(18)17-11-12-19-14-7-4-3-5-8-14/h3-5,7-8,13,16H,6,9-12H2,1-2H3,(H,17,18)
InChIKeyYNKVWWDTYYFWKY-UHFFFAOYSA-N
MW280.44 g/mol
LogP2.67
Rot. Bonds9

About N-(2-phenylsulfanylethyl)-4-(propan-2-ylamino)butanamide

N-(2-phenylsulfanylethyl)-4-(propan-2-ylamino)butanamide (PubChem CID 54881093) has the molecular formula C15H24N2OS and a molecular weight of 280.44 g/mol. Its IUPAC name is N-(2-phenylsulfanylethyl)-4-(propan-2-ylamino)butanamide.

Molecular Properties

Compound NameN-(2-phenylsulfanylethyl)-4-(propan-2-ylamino)butanamide
PubChem CID54881093
Molecular FormulaC15H24N2OS
Molecular Weight280.44 g/mol
Exact Mass280.16
IUPAC NameN-(2-phenylsulfanylethyl)-4-(propan-2-ylamino)butanamide
SMILESCC(C)NCCCC(=O)NCCSc1ccccc1
InChIInChI=1S/C15H24N2OS/c1-13(2)16-10-6-9-15(18)17-11-12-19-14-7-4-3-5-8-14/h3-5,7-8,13,16H,6,9-12H2,1-2H3,(H,17,18)
InChIKeyYNKVWWDTYYFWKY-UHFFFAOYSA-N
XLogP2.67
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.44
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-phenoxyethyl)-4-(propan-2-ylamino)butanamide
CID 55017381
4-oxo-4-(2-phenylsulfanylethylamino)butanoic acid
CID 54881086
N-(4-hydroxypentyl)-4-phenylsulfanylbutanamide
CID 107300336
4-(3-phenylsulfanylpropanoylamino)butanoic acid
CID 43239197
N-[2-(N-methylanilino)ethyl]-4-(propan-2-ylamino)butanamide
CID 61259926
N-[(E)-pent-3-enyl]-4-phenylsulfanylbutanamide
CID 115628160
N-(3-hydroxy-2-methylpropyl)-4-phenylsulfanylbutanamide
CID 65036802
(2S)-2-amino-N-(2-phenylsulfanylethyl)propanamide;hydrochloride
CID 119272241
N-(6-hydroxyhexyl)-4-phenylsulfanylbutanamide
CID 103919353
N-(3-methoxypropyl)-3-phenylsulfanylpropanamide
CID 3138314
2,2-difluoro-N-(2-phenylsulfanylethyl)acetamide
CID 103603525
2-(2-hydroxyphenyl)sulfanyl-N-(2-phenylsulfanylethyl)acetamide
CID 62000718

Frequently Asked Questions

What is the IUPAC name of N-(2-phenylsulfanylethyl)-4-(propan-2-ylamino)butanamide?
The IUPAC name of N-(2-phenylsulfanylethyl)-4-(propan-2-ylamino)butanamide (CID 54881093) is N-(2-phenylsulfanylethyl)-4-(propan-2-ylamino)butanamide.
What is the SMILES notation for N-(2-phenylsulfanylethyl)-4-(propan-2-ylamino)butanamide?
The canonical SMILES for N-(2-phenylsulfanylethyl)-4-(propan-2-ylamino)butanamide is CC(C)NCCCC(=O)NCCSc1ccccc1.
What is the InChIKey of N-(2-phenylsulfanylethyl)-4-(propan-2-ylamino)butanamide?
The InChIKey is YNKVWWDTYYFWKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2OS/c1-13(2)16-10-6-9-15(18)17-11-12-19-14-7-4-3-5-8-14/h3-5,7-8,13,16H,6,9-12H2,1-2H3,(H,17,18).
What are the key properties of N-(2-phenylsulfanylethyl)-4-(propan-2-ylamino)butanamide?
N-(2-phenylsulfanylethyl)-4-(propan-2-ylamino)butanamide has a molecular weight of 280.44 g/mol, XLogP of 2.67, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-phenylsulfanylethyl)-4-(propan-2-ylamino)butanamide is sourced from PubChem (CID 54881093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).