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

C15H20N2OS — CID 28982248

IUPACN-(2-cyanophenyl)-4-(2-methylpropylsulfanyl)butanamide
SMILESCC(C)CSCCCC(=O)Nc1ccccc1C#N
InChIInChI=1S/C15H20N2OS/c1-12(2)11-19-9-5-8-15(18)17-14-7-4-3-6-13(14)10-16/h3-4,6-7,12H,5,8-9,11H2,1-2H3,(H,17,18)
InChIKeyWBBRVARAYJAOHW-UHFFFAOYSA-N
MW276.40 g/mol
LogP3.67
Rot. Bonds7

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

N-(2-cyanophenyl)-4-(2-methylpropylsulfanyl)butanamide (PubChem CID 28982248) has the molecular formula C15H20N2OS and a molecular weight of 276.40 g/mol. Its IUPAC name is N-(2-cyanophenyl)-4-(2-methylpropylsulfanyl)butanamide.

Molecular Properties

Compound NameN-(2-cyanophenyl)-4-(2-methylpropylsulfanyl)butanamide
PubChem CID28982248
Molecular FormulaC15H20N2OS
Molecular Weight276.40 g/mol
Exact Mass276.13
IUPAC NameN-(2-cyanophenyl)-4-(2-methylpropylsulfanyl)butanamide
SMILESCC(C)CSCCCC(=O)Nc1ccccc1C#N
InChIInChI=1S/C15H20N2OS/c1-12(2)11-19-9-5-8-15(18)17-14-7-4-3-6-13(14)10-16/h3-4,6-7,12H,5,8-9,11H2,1-2H3,(H,17,18)
InChIKeyWBBRVARAYJAOHW-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-(2-cyanophenyl)-3-(3-methylbutylsulfanyl)propanamide
CID 107749554
methyl 9-(2-cyanoanilino)-9-oxononanoate
CID 169087837
N-(2-cyanophenyl)-4-propan-2-ylsulfonylbutanamide
CID 64692660
N-(2-cyanophenyl)-3-hydroxypropanamide
CID 43165059
N-(2-cyanophenyl)-3-(2-methylsulfonylethylsulfanyl)propanamide
CID 63659032
N-(2-cyanophenyl)-2-(3-hydroxybutan-2-ylsulfanyl)acetamide
CID 113244452
3-[2-(2-cyanoanilino)-2-oxoethyl]sulfanylpropanoic acid
CID 43237268
N-(2-cyanophenyl)-4-hexoxybutanamide
CID 43128141
N-(2-cyanophenyl)-2-(4-methylpentoxy)acetamide
CID 29001628
N-(2-cyanophenyl)-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]butanamide
CID 106922534
5-(2-cyanoanilino)-3-methyl-5-oxopentanoic acid
CID 55155791
N-(2-cyanophenyl)-2-propan-2-ylsulfonylacetamide
CID 63172628

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanophenyl)-4-(2-methylpropylsulfanyl)butanamide?
The IUPAC name of N-(2-cyanophenyl)-4-(2-methylpropylsulfanyl)butanamide (CID 28982248) is N-(2-cyanophenyl)-4-(2-methylpropylsulfanyl)butanamide.
What is the SMILES notation for N-(2-cyanophenyl)-4-(2-methylpropylsulfanyl)butanamide?
The canonical SMILES for N-(2-cyanophenyl)-4-(2-methylpropylsulfanyl)butanamide is CC(C)CSCCCC(=O)Nc1ccccc1C#N.
What is the InChIKey of N-(2-cyanophenyl)-4-(2-methylpropylsulfanyl)butanamide?
The InChIKey is WBBRVARAYJAOHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2OS/c1-12(2)11-19-9-5-8-15(18)17-14-7-4-3-6-13(14)10-16/h3-4,6-7,12H,5,8-9,11H2,1-2H3,(H,17,18).
What are the key properties of N-(2-cyanophenyl)-4-(2-methylpropylsulfanyl)butanamide?
N-(2-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-(2-cyanophenyl)-4-(2-methylpropylsulfanyl)butanamide is sourced from PubChem (CID 28982248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).