N-(2-cyanophenyl)-2-propylsulfanylpropanamide

C13H16N2OS — CID 43188543

IUPACN-(2-cyanophenyl)-2-propylsulfanylpropanamide
SMILESCCCSC(C)C(=O)Nc1ccccc1C#N
InChIInChI=1S/C13H16N2OS/c1-3-8-17-10(2)13(16)15-12-7-5-4-6-11(12)9-14/h4-7,10H,3,8H2,1-2H3,(H,15,16)
InChIKeyVMFXVIAYRMNPBD-UHFFFAOYSA-N
MW248.35 g/mol
LogP3.03
Rot. Bonds5

About N-(2-cyanophenyl)-2-propylsulfanylpropanamide

N-(2-cyanophenyl)-2-propylsulfanylpropanamide (PubChem CID 43188543) has the molecular formula C13H16N2OS and a molecular weight of 248.35 g/mol. Its IUPAC name is N-(2-cyanophenyl)-2-propylsulfanylpropanamide.

Molecular Properties

Compound NameN-(2-cyanophenyl)-2-propylsulfanylpropanamide
PubChem CID43188543
Molecular FormulaC13H16N2OS
Molecular Weight248.35 g/mol
Exact Mass248.10
IUPAC NameN-(2-cyanophenyl)-2-propylsulfanylpropanamide
SMILESCCCSC(C)C(=O)Nc1ccccc1C#N
InChIInChI=1S/C13H16N2OS/c1-3-8-17-10(2)13(16)15-12-7-5-4-6-11(12)9-14/h4-7,10H,3,8H2,1-2H3,(H,15,16)
InChIKeyVMFXVIAYRMNPBD-UHFFFAOYSA-N
XLogP3.03
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-[1-(2-cyanoanilino)-1-oxopropan-2-yl]sulfanylpropanoate
CID 43403838
N-(2-cyanophenyl)-2-methylsulfanylpropanamide
CID 47263046
(2R)-N-(2-cyanophenyl)-2-phenylsulfanylpropanamide
CID 2501567
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] N,N-diethylcarbamodithioate
CID 8818665
N-(2-cyanophenyl)-2-[methyl(propyl)amino]propanamide
CID 43271243
N-(2-cyanophenyl)-2-ethylsulfinylpropanamide
CID 64691502
(2S)-2-amino-N-(2-cyanophenyl)butanamide
CID 79024962
2-butylsulfanyl-N-(2-methylsulfanylphenyl)propanamide
CID 78762081
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] propanoate
CID 7851291
(2R)-N-(2-cyanophenyl)-2-cyclohexylsulfanylpropanamide
CID 8705609
N-(2-cyanophenyl)-2-(2-propoxyethoxy)propanamide
CID 63686205
(2R)-2-amino-N-(2-cyanophenyl)-4-methylpentanamide
CID 104902583

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanophenyl)-2-propylsulfanylpropanamide?
The IUPAC name of N-(2-cyanophenyl)-2-propylsulfanylpropanamide (CID 43188543) is N-(2-cyanophenyl)-2-propylsulfanylpropanamide.
What is the SMILES notation for N-(2-cyanophenyl)-2-propylsulfanylpropanamide?
The canonical SMILES for N-(2-cyanophenyl)-2-propylsulfanylpropanamide is CCCSC(C)C(=O)Nc1ccccc1C#N.
What is the InChIKey of N-(2-cyanophenyl)-2-propylsulfanylpropanamide?
The InChIKey is VMFXVIAYRMNPBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2OS/c1-3-8-17-10(2)13(16)15-12-7-5-4-6-11(12)9-14/h4-7,10H,3,8H2,1-2H3,(H,15,16).
What are the key properties of N-(2-cyanophenyl)-2-propylsulfanylpropanamide?
N-(2-cyanophenyl)-2-propylsulfanylpropanamide has a molecular weight of 248.35 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanophenyl)-2-propylsulfanylpropanamide is sourced from PubChem (CID 43188543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).