acetaldehyde;2-(naphthalen-2-ylsulfanylamino)propanenitrile

C15H16N2OS — CID 142927301

IUPACacetaldehyde;2-(naphthalen-2-ylsulfanylamino)propanenitrile
SMILESCC(C#N)NSc1ccc2ccccc2c1.CC=O
InChIInChI=1S/C13H12N2S.C2H4O/c1-10(9-14)15-16-13-7-6-11-4-2-3-5-12(11)8-13;1-2-3/h2-8,10,15H,1H3;2H,1H3
InChIKeyLUSFMBAWKFUVLL-UHFFFAOYSA-N
MW272.37 g/mol
LogP3.55
Rot. Bonds3

About acetaldehyde;2-(naphthalen-2-ylsulfanylamino)propanenitrile

acetaldehyde;2-(naphthalen-2-ylsulfanylamino)propanenitrile (PubChem CID 142927301) has the molecular formula C15H16N2OS and a molecular weight of 272.37 g/mol. Its IUPAC name is acetaldehyde;2-(naphthalen-2-ylsulfanylamino)propanenitrile.

Molecular Properties

Compound Nameacetaldehyde;2-(naphthalen-2-ylsulfanylamino)propanenitrile
PubChem CID142927301
Molecular FormulaC15H16N2OS
Molecular Weight272.37 g/mol
Exact Mass272.10
IUPAC Nameacetaldehyde;2-(naphthalen-2-ylsulfanylamino)propanenitrile
SMILESCC(C#N)NSc1ccc2ccccc2c1.CC=O
InChIInChI=1S/C13H12N2S.C2H4O/c1-10(9-14)15-16-13-7-6-11-4-2-3-5-12(11)8-13;1-2-3/h2-8,10,15H,1H3;2H,1H3
InChIKeyLUSFMBAWKFUVLL-UHFFFAOYSA-N
XLogP3.55
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-naphthalen-2-ylsulfanylpropanal
CID 165440090
2-(ethylamino)-4-naphthalen-2-ylsulfanylbutanenitrile
CID 63053903
3-methyl-2-[[4-(2-naphthalen-2-ylethynyl)phenyl]sulfanylamino]butanoic acid
CID 142094938
2-(1-fluoroethylsulfanyl)naphthalene
CID 139914119
2-methyl-N-naphthalen-2-ylsulfanylaniline
CID 20604856
2,3,6,7,10,11-hexakis(naphthalen-2-ylsulfanyl)triphenylene
CID 20661250
2-(cyclopropylamino)-4-naphthalen-2-ylsulfanylbutanenitrile
CID 63054084
N-(1-naphthalen-2-ylethyl)formamide
CID 18543124
N-methyl-4-(naphthalen-2-ylsulfanyloxyamino)-5-oxopentanamide
CID 130441816
3-methyl-2-(naphthalen-2-ylmethyl)butanenitrile
CID 116931777
(2S,3R)-2-hydroxy-3-naphthalen-2-ylbutanenitrile
CID 100997633
N-naphthalen-2-ylsulfanyl-4-oxopentanamide
CID 177187621

Frequently Asked Questions

What is the IUPAC name of acetaldehyde;2-(naphthalen-2-ylsulfanylamino)propanenitrile?
The IUPAC name of acetaldehyde;2-(naphthalen-2-ylsulfanylamino)propanenitrile (CID 142927301) is acetaldehyde;2-(naphthalen-2-ylsulfanylamino)propanenitrile.
What is the SMILES notation for acetaldehyde;2-(naphthalen-2-ylsulfanylamino)propanenitrile?
The canonical SMILES for acetaldehyde;2-(naphthalen-2-ylsulfanylamino)propanenitrile is CC(C#N)NSc1ccc2ccccc2c1.CC=O.
What is the InChIKey of acetaldehyde;2-(naphthalen-2-ylsulfanylamino)propanenitrile?
The InChIKey is LUSFMBAWKFUVLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2S.C2H4O/c1-10(9-14)15-16-13-7-6-11-4-2-3-5-12(11)8-13;1-2-3/h2-8,10,15H,1H3;2H,1H3.
What are the key properties of acetaldehyde;2-(naphthalen-2-ylsulfanylamino)propanenitrile?
acetaldehyde;2-(naphthalen-2-ylsulfanylamino)propanenitrile has a molecular weight of 272.37 g/mol, XLogP of 3.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetaldehyde;2-(naphthalen-2-ylsulfanylamino)propanenitrile is sourced from PubChem (CID 142927301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).