methyl 2-[[amino(phenyl)methylidene]amino]-4-methylsulfanylbutanoate

C13H18N2O2S — CID 21326428

IUPACmethyl 2-[[amino(phenyl)methylidene]amino]-4-methylsulfanylbutanoate
SMILESCOC(=O)C(CCSC)/N=C(\N)c1ccccc1
InChIInChI=1S/C13H18N2O2S/c1-17-13(16)11(8-9-18-2)15-12(14)10-6-4-3-5-7-10/h3-7,11H,8-9H2,1-2H3,(H2,14,15)
InChIKeyFSNFZYMJUCVEBJ-UHFFFAOYSA-N
MW266.37 g/mol
LogP1.69
Rot. Bonds6

About methyl 2-[[amino(phenyl)methylidene]amino]-4-methylsulfanylbutanoate

methyl 2-[[amino(phenyl)methylidene]amino]-4-methylsulfanylbutanoate (PubChem CID 21326428) has the molecular formula C13H18N2O2S and a molecular weight of 266.37 g/mol. Its IUPAC name is methyl 2-[[amino(phenyl)methylidene]amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namemethyl 2-[[amino(phenyl)methylidene]amino]-4-methylsulfanylbutanoate
PubChem CID21326428
Molecular FormulaC13H18N2O2S
Molecular Weight266.37 g/mol
Exact Mass266.11
IUPAC Namemethyl 2-[[amino(phenyl)methylidene]amino]-4-methylsulfanylbutanoate
SMILESCOC(=O)C(CCSC)/N=C(\N)c1ccccc1
InChIInChI=1S/C13H18N2O2S/c1-17-13(16)11(8-9-18-2)15-12(14)10-6-4-3-5-7-10/h3-7,11H,8-9H2,1-2H3,(H2,14,15)
InChIKeyFSNFZYMJUCVEBJ-UHFFFAOYSA-N
XLogP1.69
TPSA64.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[[amino(phenyl)methylidene]amino]-4-methylsulfanylbutanoic acid
CID 70606122
methyl 2-(benzylideneamino)-4-methylsulfanylbutanoate
CID 4866663
2-[[amino(phenyl)methylidene]amino]pentanoic acid
CID 154459361
N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 6993422
methyl (2S)-2-isothiocyanato-4-methylsulfanylbutanoate
CID 7129347
methyl (2R)-2-(benzylamino)-4-methylsulfanylbutanoate;hydrochloride
CID 56777111
methyl (2S)-2-(benzenesulfonamido)-4-methylsulfanylbutanoate
CID 7426963
methyl (2S)-2-[benzyl(methyl)amino]-4-methylsulfanylbutanoate
CID 51340336
methyl (2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-2-phenylacetate
CID 140999668
ethyl 2-(benzhydrylideneamino)pentanoate
CID 58898498
methyl N-[1-[[amino(phenyl)methylidene]amino]-2,2-dichloroethyl]carbamate
CID 75611674
propyl (2S)-2-benzamido-4-methylsulfanylbutanoate
CID 67365199

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[amino(phenyl)methylidene]amino]-4-methylsulfanylbutanoate?
The IUPAC name of methyl 2-[[amino(phenyl)methylidene]amino]-4-methylsulfanylbutanoate (CID 21326428) is methyl 2-[[amino(phenyl)methylidene]amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for methyl 2-[[amino(phenyl)methylidene]amino]-4-methylsulfanylbutanoate?
The canonical SMILES for methyl 2-[[amino(phenyl)methylidene]amino]-4-methylsulfanylbutanoate is COC(=O)C(CCSC)/N=C(\N)c1ccccc1.
What is the InChIKey of methyl 2-[[amino(phenyl)methylidene]amino]-4-methylsulfanylbutanoate?
The InChIKey is FSNFZYMJUCVEBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2S/c1-17-13(16)11(8-9-18-2)15-12(14)10-6-4-3-5-7-10/h3-7,11H,8-9H2,1-2H3,(H2,14,15).
What are the key properties of methyl 2-[[amino(phenyl)methylidene]amino]-4-methylsulfanylbutanoate?
methyl 2-[[amino(phenyl)methylidene]amino]-4-methylsulfanylbutanoate has a molecular weight of 266.37 g/mol, XLogP of 1.69, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[amino(phenyl)methylidene]amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 21326428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).