ethyl 3-[[amino(butan-2-ylsulfanyl)methylidene]amino]-2-methylpropanoate

C11H22N2O2S — CID 174178570

IUPACethyl 3-[[amino(butan-2-ylsulfanyl)methylidene]amino]-2-methylpropanoate
SMILESCCOC(=O)C(C)C/N=C(\N)SC(C)CC
InChIInChI=1S/C11H22N2O2S/c1-5-9(4)16-11(12)13-7-8(3)10(14)15-6-2/h8-9H,5-7H2,1-4H3,(H2,12,13)
InChIKeyGCPMXEKSKODJAM-UHFFFAOYSA-N
MW246.38 g/mol
LogP2.03
Rot. Bonds6

About ethyl 3-[[amino(butan-2-ylsulfanyl)methylidene]amino]-2-methylpropanoate

ethyl 3-[[amino(butan-2-ylsulfanyl)methylidene]amino]-2-methylpropanoate (PubChem CID 174178570) has the molecular formula C11H22N2O2S and a molecular weight of 246.38 g/mol. Its IUPAC name is ethyl 3-[[amino(butan-2-ylsulfanyl)methylidene]amino]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 3-[[amino(butan-2-ylsulfanyl)methylidene]amino]-2-methylpropanoate
PubChem CID174178570
Molecular FormulaC11H22N2O2S
Molecular Weight246.38 g/mol
Exact Mass246.14
IUPAC Nameethyl 3-[[amino(butan-2-ylsulfanyl)methylidene]amino]-2-methylpropanoate
SMILESCCOC(=O)C(C)C/N=C(\N)SC(C)CC
InChIInChI=1S/C11H22N2O2S/c1-5-9(4)16-11(12)13-7-8(3)10(14)15-6-2/h8-9H,5-7H2,1-4H3,(H2,12,13)
InChIKeyGCPMXEKSKODJAM-UHFFFAOYSA-N
XLogP2.03
TPSA64.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.38
LogP ≤ 52.03
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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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[amino(butan-2-ylsulfanyl)methylidene]amino]-2-methylpropanoate?
The IUPAC name of ethyl 3-[[amino(butan-2-ylsulfanyl)methylidene]amino]-2-methylpropanoate (CID 174178570) is ethyl 3-[[amino(butan-2-ylsulfanyl)methylidene]amino]-2-methylpropanoate.
What is the SMILES notation for ethyl 3-[[amino(butan-2-ylsulfanyl)methylidene]amino]-2-methylpropanoate?
The canonical SMILES for ethyl 3-[[amino(butan-2-ylsulfanyl)methylidene]amino]-2-methylpropanoate is CCOC(=O)C(C)C/N=C(\N)SC(C)CC.
What is the InChIKey of ethyl 3-[[amino(butan-2-ylsulfanyl)methylidene]amino]-2-methylpropanoate?
The InChIKey is GCPMXEKSKODJAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O2S/c1-5-9(4)16-11(12)13-7-8(3)10(14)15-6-2/h8-9H,5-7H2,1-4H3,(H2,12,13).
What are the key properties of ethyl 3-[[amino(butan-2-ylsulfanyl)methylidene]amino]-2-methylpropanoate?
ethyl 3-[[amino(butan-2-ylsulfanyl)methylidene]amino]-2-methylpropanoate has a molecular weight of 246.38 g/mol, XLogP of 2.03, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[amino(butan-2-ylsulfanyl)methylidene]amino]-2-methylpropanoate is sourced from PubChem (CID 174178570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).