2-(3-cyanopropylsulfanyl)-N-(2,5-dimethylphenyl)propanamide

C15H20N2OS — CID 82183060

IUPAC2-(3-cyanopropylsulfanyl)-N-(2,5-dimethylphenyl)propanamide
SMILESCc1ccc(C)c(NC(=O)C(C)SCCCC#N)c1
InChIInChI=1S/C15H20N2OS/c1-11-6-7-12(2)14(10-11)17-15(18)13(3)19-9-5-4-8-16/h6-7,10,13H,4-5,9H2,1-3H3,(H,17,18)
InChIKeyGWNOBNKBXDCRNA-UHFFFAOYSA-N
MW276.41 g/mol
LogP3.67
Rot. Bonds6

About 2-(3-cyanopropylsulfanyl)-N-(2,5-dimethylphenyl)propanamide

2-(3-cyanopropylsulfanyl)-N-(2,5-dimethylphenyl)propanamide (PubChem CID 82183060) has the molecular formula C15H20N2OS and a molecular weight of 276.41 g/mol. Its IUPAC name is 2-(3-cyanopropylsulfanyl)-N-(2,5-dimethylphenyl)propanamide.

Molecular Properties

Compound Name2-(3-cyanopropylsulfanyl)-N-(2,5-dimethylphenyl)propanamide
PubChem CID82183060
Molecular FormulaC15H20N2OS
Molecular Weight276.41 g/mol
Exact Mass276.13
IUPAC Name2-(3-cyanopropylsulfanyl)-N-(2,5-dimethylphenyl)propanamide
SMILESCc1ccc(C)c(NC(=O)C(C)SCCCC#N)c1
InChIInChI=1S/C15H20N2OS/c1-11-6-7-12(2)14(10-11)17-15(18)13(3)19-9-5-4-8-16/h6-7,10,13H,4-5,9H2,1-3H3,(H,17,18)
InChIKeyGWNOBNKBXDCRNA-UHFFFAOYSA-N
XLogP3.67
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.41
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

2-(cyanomethylsulfanyl)-N-(2,5-dimethylphenyl)propanamide
CID 82180831
2-(2-aminoethylsulfanyl)-N-(2,5-dimethylphenyl)propanamide
CID 82179912
(2S)-N-(2,5-dimethylphenyl)-2-(2,4-dimethylphenyl)sulfanylpropanamide
CID 8734713
2-[1-(2,5-dimethylanilino)-1-oxopropan-2-yl]sulfanylbutanoic acid
CID 82180582
2-cyano-N-(2,5-dimethylphenyl)acetamide
CID 2360619
(2S)-N-(2,5-dimethylphenyl)-2-[2-(4-ethylanilino)-2-oxoethyl]sulfanylpropanamide
CID 7729734
2-chloro-N-(2,5-dimethylphenyl)propanamide
CID 25218955
(2R)-2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-N-(2,5-dimethylphenyl)propanamide
CID 26633060
N-(2,5-dimethylphenyl)-2-[2-(2-methoxyanilino)-2-oxoethyl]sulfanylpropanamide
CID 44639859
(2S)-2-amino-N-(2,5-dimethylphenyl)hexanamide
CID 103830807
2-(2-cyanoethylsulfonyl)-N-(2,5-dimethylphenyl)acetamide
CID 82181488
2-(2-aminophenyl)sulfanyl-N-(2,5-dimethylphenyl)propanamide
CID 82095645

Frequently Asked Questions

What is the IUPAC name of 2-(3-cyanopropylsulfanyl)-N-(2,5-dimethylphenyl)propanamide?
The IUPAC name of 2-(3-cyanopropylsulfanyl)-N-(2,5-dimethylphenyl)propanamide (CID 82183060) is 2-(3-cyanopropylsulfanyl)-N-(2,5-dimethylphenyl)propanamide.
What is the SMILES notation for 2-(3-cyanopropylsulfanyl)-N-(2,5-dimethylphenyl)propanamide?
The canonical SMILES for 2-(3-cyanopropylsulfanyl)-N-(2,5-dimethylphenyl)propanamide is Cc1ccc(C)c(NC(=O)C(C)SCCCC#N)c1.
What is the InChIKey of 2-(3-cyanopropylsulfanyl)-N-(2,5-dimethylphenyl)propanamide?
The InChIKey is GWNOBNKBXDCRNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2OS/c1-11-6-7-12(2)14(10-11)17-15(18)13(3)19-9-5-4-8-16/h6-7,10,13H,4-5,9H2,1-3H3,(H,17,18).
What are the key properties of 2-(3-cyanopropylsulfanyl)-N-(2,5-dimethylphenyl)propanamide?
2-(3-cyanopropylsulfanyl)-N-(2,5-dimethylphenyl)propanamide has a molecular weight of 276.41 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyanopropylsulfanyl)-N-(2,5-dimethylphenyl)propanamide is sourced from PubChem (CID 82183060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).