N-(3-cyanophenyl)-4-(2-methylpropylsulfanyl)butanamide

C15H20N2OS — CID 28982247

IUPACN-(3-cyanophenyl)-4-(2-methylpropylsulfanyl)butanamide
SMILESCC(C)CSCCCC(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C15H20N2OS/c1-12(2)11-19-8-4-7-15(18)17-14-6-3-5-13(9-14)10-16/h3,5-6,9,12H,4,7-8,11H2,1-2H3,(H,17,18)
InChIKeyLOVZJAFSALUZRG-UHFFFAOYSA-N
MW276.40 g/mol
LogP3.67
Rot. Bonds7

About N-(3-cyanophenyl)-4-(2-methylpropylsulfanyl)butanamide

N-(3-cyanophenyl)-4-(2-methylpropylsulfanyl)butanamide (PubChem CID 28982247) has the molecular formula C15H20N2OS and a molecular weight of 276.40 g/mol. Its IUPAC name is N-(3-cyanophenyl)-4-(2-methylpropylsulfanyl)butanamide.

Molecular Properties

Compound NameN-(3-cyanophenyl)-4-(2-methylpropylsulfanyl)butanamide
PubChem CID28982247
Molecular FormulaC15H20N2OS
Molecular Weight276.40 g/mol
Exact Mass276.13
IUPAC NameN-(3-cyanophenyl)-4-(2-methylpropylsulfanyl)butanamide
SMILESCC(C)CSCCCC(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C15H20N2OS/c1-12(2)11-19-8-4-7-15(18)17-14-6-3-5-13(9-14)10-16/h3,5-6,9,12H,4,7-8,11H2,1-2H3,(H,17,18)
InChIKeyLOVZJAFSALUZRG-UHFFFAOYSA-N
XLogP3.67
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(3-cyanophenyl)-3-(2-methylpropylsulfanyl)propanamide
CID 28887997
4-butylsulfanyl-N-(3-cyanophenyl)butanamide
CID 43615804
N-(3-cyanophenyl)-4-(2-methoxyethylsulfanyl)butanamide
CID 43446104
methyl 3-[4-(3-cyanoanilino)-4-oxobutyl]sulfanylpropanoate
CID 43617799
N-(3-cyanophenyl)octanamide
CID 4958584
ethyl 2-[4-(3-cyanoanilino)-4-oxobutyl]sulfanylacetate
CID 43618394
N-(3-cyanophenyl)-3-(3-methylbutan-2-ylsulfanyl)propanamide
CID 103706215
N-(2-cyanophenyl)-4-(2-methylpropylsulfanyl)butanamide
CID 28982248
N-(3-cyanophenyl)-3-[methyl(2-propan-2-yloxyethyl)amino]propanamide
CID 80712090
N-(3-cyanophenyl)-4-(oxetan-3-ylsulfanyl)butanamide
CID 79326511
6-[(3-cyanophenyl)carbamoylamino]-6-oxohexanoic acid
CID 43447322
N-(3-cyanophenyl)-4-propylsulfinylbutanamide
CID 64690477

Frequently Asked Questions

What is the IUPAC name of N-(3-cyanophenyl)-4-(2-methylpropylsulfanyl)butanamide?
The IUPAC name of N-(3-cyanophenyl)-4-(2-methylpropylsulfanyl)butanamide (CID 28982247) is N-(3-cyanophenyl)-4-(2-methylpropylsulfanyl)butanamide.
What is the SMILES notation for N-(3-cyanophenyl)-4-(2-methylpropylsulfanyl)butanamide?
The canonical SMILES for N-(3-cyanophenyl)-4-(2-methylpropylsulfanyl)butanamide is CC(C)CSCCCC(=O)Nc1cccc(C#N)c1.
What is the InChIKey of N-(3-cyanophenyl)-4-(2-methylpropylsulfanyl)butanamide?
The InChIKey is LOVZJAFSALUZRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2OS/c1-12(2)11-19-8-4-7-15(18)17-14-6-3-5-13(9-14)10-16/h3,5-6,9,12H,4,7-8,11H2,1-2H3,(H,17,18).
What are the key properties of N-(3-cyanophenyl)-4-(2-methylpropylsulfanyl)butanamide?
N-(3-cyanophenyl)-4-(2-methylpropylsulfanyl)butanamide has a molecular weight of 276.40 g/mol, XLogP of 3.67, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyanophenyl)-4-(2-methylpropylsulfanyl)butanamide is sourced from PubChem (CID 28982247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).