2-(cyanomethylsulfanyl)-N-(2-methoxyphenyl)propanamide

C12H14N2O2S — CID 82180832

IUPAC2-(cyanomethylsulfanyl)-N-(2-methoxyphenyl)propanamide
SMILESCOc1ccccc1NC(=O)C(C)SCC#N
InChIInChI=1S/C12H14N2O2S/c1-9(17-8-7-13)12(15)14-10-5-3-4-6-11(10)16-2/h3-6,9H,8H2,1-2H3,(H,14,15)
InChIKeyMBXGJKJWZVDHNH-UHFFFAOYSA-N
MW250.32 g/mol
LogP2.28
Rot. Bonds5

About 2-(cyanomethylsulfanyl)-N-(2-methoxyphenyl)propanamide

2-(cyanomethylsulfanyl)-N-(2-methoxyphenyl)propanamide (PubChem CID 82180832) has the molecular formula C12H14N2O2S and a molecular weight of 250.32 g/mol. Its IUPAC name is 2-(cyanomethylsulfanyl)-N-(2-methoxyphenyl)propanamide.

Molecular Properties

Compound Name2-(cyanomethylsulfanyl)-N-(2-methoxyphenyl)propanamide
PubChem CID82180832
Molecular FormulaC12H14N2O2S
Molecular Weight250.32 g/mol
Exact Mass250.08
IUPAC Name2-(cyanomethylsulfanyl)-N-(2-methoxyphenyl)propanamide
SMILESCOc1ccccc1NC(=O)C(C)SCC#N
InChIInChI=1S/C12H14N2O2S/c1-9(17-8-7-13)12(15)14-10-5-3-4-6-11(10)16-2/h3-6,9H,8H2,1-2H3,(H,14,15)
InChIKeyMBXGJKJWZVDHNH-UHFFFAOYSA-N
XLogP2.28
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-aminoethylsulfanyl)-N-(2-methoxyphenyl)propanamide
CID 82179913
3-cyano-N-(2-methoxyphenyl)-2-methylpropanamide
CID 82114035
2-(3-hydroxypropylsulfanyl)-N-(2-methoxyphenyl)propanamide
CID 82181810
(2R)-2-[(2-chlorophenyl)methylsulfanyl]-N-(2-methoxyphenyl)propanamide
CID 94038326
(2S)-2-[(2-chlorophenyl)methylsulfanyl]-N-(2-methoxyphenyl)propanamide
CID 94038325
(2R)-2-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanyl-N-(2-methoxyphenyl)propanamide
CID 1412136
(2R)-2-[(3-chlorophenyl)methylsulfanyl]-N-(2-methoxyphenyl)propanamide
CID 94038324
(2R)-2-bromo-N-(2-methoxyphenyl)propanamide
CID 737002
(2R)-2-chloro-N-(2-methoxyphenyl)propanamide
CID 2490730
1-(1-cyanoethyl)-3-(2-methoxyphenyl)urea
CID 60969499
1-(3-cyanopropyl)-3-(2-methoxyphenyl)urea
CID 62666828
2-(cyanomethylsulfanyl)-N-(2,5-dimethylphenyl)propanamide
CID 82180831

Frequently Asked Questions

What is the IUPAC name of 2-(cyanomethylsulfanyl)-N-(2-methoxyphenyl)propanamide?
The IUPAC name of 2-(cyanomethylsulfanyl)-N-(2-methoxyphenyl)propanamide (CID 82180832) is 2-(cyanomethylsulfanyl)-N-(2-methoxyphenyl)propanamide.
What is the SMILES notation for 2-(cyanomethylsulfanyl)-N-(2-methoxyphenyl)propanamide?
The canonical SMILES for 2-(cyanomethylsulfanyl)-N-(2-methoxyphenyl)propanamide is COc1ccccc1NC(=O)C(C)SCC#N.
What is the InChIKey of 2-(cyanomethylsulfanyl)-N-(2-methoxyphenyl)propanamide?
The InChIKey is MBXGJKJWZVDHNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2S/c1-9(17-8-7-13)12(15)14-10-5-3-4-6-11(10)16-2/h3-6,9H,8H2,1-2H3,(H,14,15).
What are the key properties of 2-(cyanomethylsulfanyl)-N-(2-methoxyphenyl)propanamide?
2-(cyanomethylsulfanyl)-N-(2-methoxyphenyl)propanamide has a molecular weight of 250.32 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyanomethylsulfanyl)-N-(2-methoxyphenyl)propanamide is sourced from PubChem (CID 82180832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).