(2S)-2-amino-N-benzylidene-4-methylsulfanylbutanamide

C12H16N2OS — CID 57028393

IUPAC(2S)-2-amino-N-benzylidene-4-methylsulfanylbutanamide
SMILESCSCC[C@H](N)C(=O)/N=C/c1ccccc1
InChIInChI=1S/C12H16N2OS/c1-16-8-7-11(13)12(15)14-9-10-5-3-2-4-6-10/h2-6,9,11H,7-8,13H2,1H3/b14-9+/t11-/m0/s1
InChIKeyFNQQVPDBQVXUAO-LUHPIMIVSA-N
MW236.34 g/mol
LogP1.71
Rot. Bonds5

About (2S)-2-amino-N-benzylidene-4-methylsulfanylbutanamide

(2S)-2-amino-N-benzylidene-4-methylsulfanylbutanamide (PubChem CID 57028393) has the molecular formula C12H16N2OS and a molecular weight of 236.34 g/mol. Its IUPAC name is (2S)-2-amino-N-benzylidene-4-methylsulfanylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-benzylidene-4-methylsulfanylbutanamide
PubChem CID57028393
Molecular FormulaC12H16N2OS
Molecular Weight236.34 g/mol
Exact Mass236.10
IUPAC Name(2S)-2-amino-N-benzylidene-4-methylsulfanylbutanamide
SMILESCSCC[C@H](N)C(=O)/N=C/c1ccccc1
InChIInChI=1S/C12H16N2OS/c1-16-8-7-11(13)12(15)14-9-10-5-3-2-4-6-10/h2-6,9,11H,7-8,13H2,1H3/b14-9+/t11-/m0/s1
InChIKeyFNQQVPDBQVXUAO-LUHPIMIVSA-N
XLogP1.71
TPSA55.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(benzylideneamino)-4-methylsulfanylbutanoate
CID 4866663
2-amino-N-benzylidene-3-methylbutanamide
CID 131737592
2-amino-4-methylsulfanylbutanoic acid;(2S)-2-amino-3-phenylpropanoic acid
CID 158339063
bis(2-amino-4-methylsulfanylbutanoic acid);diphenyltin
CID 10531078
(2S)-2-amino-4-methylsulfanylbutanoic acid;phenylmethanethiol
CID 87560055
1-phenylethyl (2S)-2-amino-4-methylsulfanylbutanoate
CID 61279257
(2S)-2-amino-4-methylsulfanylbutanoic acid;2-hydroxybenzoic acid
CID 158995174
2-amino-4-methylsulfanylbutanoic acid
CID 876
(2R)-2-(15N)azanyl-4-methylsulfanylbutanoic acid
CID 150150636
(2S)-2-amino-4-methylsulfanylbutanoic acid
CID 6137
2-amino-4-(113C)methylsulfanylbutanoic acid
CID 15556496
(2S)-2-(15N)azanyl-4-(113C)methylsulfanylbutanoic acid
CID 131708710

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-benzylidene-4-methylsulfanylbutanamide?
The IUPAC name of (2S)-2-amino-N-benzylidene-4-methylsulfanylbutanamide (CID 57028393) is (2S)-2-amino-N-benzylidene-4-methylsulfanylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-benzylidene-4-methylsulfanylbutanamide?
The canonical SMILES for (2S)-2-amino-N-benzylidene-4-methylsulfanylbutanamide is CSCC[C@H](N)C(=O)/N=C/c1ccccc1.
What is the InChIKey of (2S)-2-amino-N-benzylidene-4-methylsulfanylbutanamide?
The InChIKey is FNQQVPDBQVXUAO-LUHPIMIVSA-N. The full InChI is InChI=1S/C12H16N2OS/c1-16-8-7-11(13)12(15)14-9-10-5-3-2-4-6-10/h2-6,9,11H,7-8,13H2,1H3/b14-9+/t11-/m0/s1.
What are the key properties of (2S)-2-amino-N-benzylidene-4-methylsulfanylbutanamide?
(2S)-2-amino-N-benzylidene-4-methylsulfanylbutanamide has a molecular weight of 236.34 g/mol, XLogP of 1.71, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-benzylidene-4-methylsulfanylbutanamide is sourced from PubChem (CID 57028393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).