N-(2-cyanophenyl)-3-(3-methylbutylsulfanyl)propanamide

C15H20N2OS — CID 107749554

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

About N-(2-cyanophenyl)-3-(3-methylbutylsulfanyl)propanamide

N-(2-cyanophenyl)-3-(3-methylbutylsulfanyl)propanamide (PubChem CID 107749554) has the molecular formula C15H20N2OS and a molecular weight of 276.40 g/mol. Its IUPAC name is N-(2-cyanophenyl)-3-(3-methylbutylsulfanyl)propanamide.

Molecular Properties

Compound NameN-(2-cyanophenyl)-3-(3-methylbutylsulfanyl)propanamide
PubChem CID107749554
Molecular FormulaC15H20N2OS
Molecular Weight276.40 g/mol
Exact Mass276.13
IUPAC NameN-(2-cyanophenyl)-3-(3-methylbutylsulfanyl)propanamide
SMILESCC(C)CCSCCC(=O)Nc1ccccc1C#N
InChIInChI=1S/C15H20N2OS/c1-12(2)7-9-19-10-8-15(18)17-14-6-4-3-5-13(14)11-16/h3-6,12H,7-10H2,1-2H3,(H,17,18)
InChIKeyYLRPCQCRWNNKGP-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)-4-(2-methylpropylsulfanyl)butanamide
CID 28982248
N-(2-cyanophenyl)-3-(2-methylsulfonylethylsulfanyl)propanamide
CID 63659032
3-[2-(2-cyanoanilino)-2-oxoethyl]sulfanylpropanoic acid
CID 43237268
N-(2-cyanophenyl)-3-hydroxypropanamide
CID 43165059
N-(2-cyanophenyl)-2-(4-methylpentoxy)acetamide
CID 29001628
N-(2-cyanophenyl)-3-[methyl(2-methylbutyl)amino]propanamide
CID 43295810
N-(2-cyanophenyl)-2-(3-hydroxybutan-2-ylsulfanyl)acetamide
CID 113244452
methyl 9-(2-cyanoanilino)-9-oxononanoate
CID 169087837
N-(4-amino-2-chlorophenyl)-3-(3-methylbutylsulfanyl)propanamide
CID 107749068
N-(2-cyanophenyl)-4-propan-2-ylsulfonylbutanamide
CID 64692660
3-[acetyl(1-phenylethyl)amino]-N-(2-cyanophenyl)propanamide
CID 113119056
N-(2-cyanophenyl)-3-(2-methylpentoxy)propanamide
CID 103283763

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanophenyl)-3-(3-methylbutylsulfanyl)propanamide?
The IUPAC name of N-(2-cyanophenyl)-3-(3-methylbutylsulfanyl)propanamide (CID 107749554) is N-(2-cyanophenyl)-3-(3-methylbutylsulfanyl)propanamide.
What is the SMILES notation for N-(2-cyanophenyl)-3-(3-methylbutylsulfanyl)propanamide?
The canonical SMILES for N-(2-cyanophenyl)-3-(3-methylbutylsulfanyl)propanamide is CC(C)CCSCCC(=O)Nc1ccccc1C#N.
What is the InChIKey of N-(2-cyanophenyl)-3-(3-methylbutylsulfanyl)propanamide?
The InChIKey is YLRPCQCRWNNKGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2OS/c1-12(2)7-9-19-10-8-15(18)17-14-6-4-3-5-13(14)11-16/h3-6,12H,7-10H2,1-2H3,(H,17,18).
What are the key properties of N-(2-cyanophenyl)-3-(3-methylbutylsulfanyl)propanamide?
N-(2-cyanophenyl)-3-(3-methylbutylsulfanyl)propanamide 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)-3-(3-methylbutylsulfanyl)propanamide is sourced from PubChem (CID 107749554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).