2-(3-amino-3-cyano-3-phenylpropyl)sulfanyl-N-methylacetamide

C13H17N3OS — CID 114231878

IUPAC2-(3-amino-3-cyano-3-phenylpropyl)sulfanyl-N-methylacetamide
SMILESCNC(=O)CSCCC(N)(C#N)c1ccccc1
InChIInChI=1S/C13H17N3OS/c1-16-12(17)9-18-8-7-13(15,10-14)11-5-3-2-4-6-11/h2-6H,7-9,15H2,1H3,(H,16,17)
InChIKeyFWJFDNSOZRYNRY-UHFFFAOYSA-N
MW263.37 g/mol
LogP1.23
Rot. Bonds6

About 2-(3-amino-3-cyano-3-phenylpropyl)sulfanyl-N-methylacetamide

2-(3-amino-3-cyano-3-phenylpropyl)sulfanyl-N-methylacetamide (PubChem CID 114231878) has the molecular formula C13H17N3OS and a molecular weight of 263.37 g/mol. Its IUPAC name is 2-(3-amino-3-cyano-3-phenylpropyl)sulfanyl-N-methylacetamide.

Molecular Properties

Compound Name2-(3-amino-3-cyano-3-phenylpropyl)sulfanyl-N-methylacetamide
PubChem CID114231878
Molecular FormulaC13H17N3OS
Molecular Weight263.37 g/mol
Exact Mass263.11
IUPAC Name2-(3-amino-3-cyano-3-phenylpropyl)sulfanyl-N-methylacetamide
SMILESCNC(=O)CSCCC(N)(C#N)c1ccccc1
InChIInChI=1S/C13H17N3OS/c1-16-12(17)9-18-8-7-13(15,10-14)11-5-3-2-4-6-11/h2-6H,7-9,15H2,1H3,(H,16,17)
InChIKeyFWJFDNSOZRYNRY-UHFFFAOYSA-N
XLogP1.23
TPSA78.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.37
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-4-(3-hydroxy-2-methylpropyl)sulfanyl-2-phenylbutanenitrile
CID 116693415
2-amino-4-[(4-chlorophenyl)methylsulfanyl]-2-phenylbutanenitrile
CID 114791605
2-amino-4-(cyclopentylmethylsulfanyl)-2-phenylbutanenitrile
CID 116693340
2-amino-4-[(3-methylphenyl)methylsulfanyl]-2-phenylbutanenitrile
CID 116693299
2-amino-4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-phenylbutanenitrile
CID 116693277
2-amino-2-phenyl-4-pyridin-2-ylsulfanylbutanenitrile
CID 116693137
2-amino-4-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-phenylbutanenitrile
CID 116692734
2-amino-4-(3,5-dimethylpiperidin-1-yl)-2-phenylbutanenitrile
CID 116692281
2-amino-4-(2-methyloxolan-3-yl)sulfanyl-2-phenylbutanenitrile
CID 107754807
N-[[2-(methylamino)-2-oxoethyl]sulfanylmethyl]benzamide
CID 59710611
2-amino-4-[methyl(3,3,3-trifluoropropyl)amino]-2-phenylbutanenitrile
CID 116692620
2-amino-4-[3-(dimethylamino)pyrrolidin-1-yl]-2-phenylbutanenitrile
CID 116692572

Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-3-cyano-3-phenylpropyl)sulfanyl-N-methylacetamide?
The IUPAC name of 2-(3-amino-3-cyano-3-phenylpropyl)sulfanyl-N-methylacetamide (CID 114231878) is 2-(3-amino-3-cyano-3-phenylpropyl)sulfanyl-N-methylacetamide.
What is the SMILES notation for 2-(3-amino-3-cyano-3-phenylpropyl)sulfanyl-N-methylacetamide?
The canonical SMILES for 2-(3-amino-3-cyano-3-phenylpropyl)sulfanyl-N-methylacetamide is CNC(=O)CSCCC(N)(C#N)c1ccccc1.
What is the InChIKey of 2-(3-amino-3-cyano-3-phenylpropyl)sulfanyl-N-methylacetamide?
The InChIKey is FWJFDNSOZRYNRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3OS/c1-16-12(17)9-18-8-7-13(15,10-14)11-5-3-2-4-6-11/h2-6H,7-9,15H2,1H3,(H,16,17).
What are the key properties of 2-(3-amino-3-cyano-3-phenylpropyl)sulfanyl-N-methylacetamide?
2-(3-amino-3-cyano-3-phenylpropyl)sulfanyl-N-methylacetamide has a molecular weight of 263.37 g/mol, XLogP of 1.23, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-3-cyano-3-phenylpropyl)sulfanyl-N-methylacetamide is sourced from PubChem (CID 114231878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).