[[amino-(6-ethylsulfanyl-3-pyridinyl)methylidene]amino] 2,2-dimethylpropanoate

C13H19N3O2S — CID 2740801

IUPAC[[amino-(6-ethylsulfanyl-3-pyridinyl)methylidene]amino] 2,2-dimethylpropanoate
SMILESCCSc1ccc(C(N)=NOC(=O)C(C)(C)C)cn1
InChIInChI=1S/C13H19N3O2S/c1-5-19-10-7-6-9(8-15-10)11(14)16-18-12(17)13(2,3)4/h6-8H,5H2,1-4H3,(H2,14,16)
InChIKeyXHKHJJOFSYNUMA-UHFFFAOYSA-N
MW281.38 g/mol
LogP2.40
Rot. Bonds4

About [[amino-(6-ethylsulfanyl-3-pyridinyl)methylidene]amino] 2,2-dimethylpropanoate

[[amino-(6-ethylsulfanyl-3-pyridinyl)methylidene]amino] 2,2-dimethylpropanoate (PubChem CID 2740801) has the molecular formula C13H19N3O2S and a molecular weight of 281.38 g/mol. Its IUPAC name is [[amino-(6-ethylsulfanyl-3-pyridinyl)methylidene]amino] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[[amino-(6-ethylsulfanyl-3-pyridinyl)methylidene]amino] 2,2-dimethylpropanoate
PubChem CID2740801
Molecular FormulaC13H19N3O2S
Molecular Weight281.38 g/mol
Exact Mass281.12
IUPAC Name[[amino-(6-ethylsulfanyl-3-pyridinyl)methylidene]amino] 2,2-dimethylpropanoate
SMILESCCSc1ccc(C(N)=NOC(=O)C(C)(C)C)cn1
InChIInChI=1S/C13H19N3O2S/c1-5-19-10-7-6-9(8-15-10)11(14)16-18-12(17)13(2,3)4/h6-8H,5H2,1-4H3,(H2,14,16)
InChIKeyXHKHJJOFSYNUMA-UHFFFAOYSA-N
XLogP2.40
TPSA77.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[amino-(6-ethylsulfanyl-3-pyridinyl)methylidene]amino] 2,2-dimethylpropanoate?
The IUPAC name of [[amino-(6-ethylsulfanyl-3-pyridinyl)methylidene]amino] 2,2-dimethylpropanoate (CID 2740801) is [[amino-(6-ethylsulfanyl-3-pyridinyl)methylidene]amino] 2,2-dimethylpropanoate.
What is the SMILES notation for [[amino-(6-ethylsulfanyl-3-pyridinyl)methylidene]amino] 2,2-dimethylpropanoate?
The canonical SMILES for [[amino-(6-ethylsulfanyl-3-pyridinyl)methylidene]amino] 2,2-dimethylpropanoate is CCSc1ccc(C(N)=NOC(=O)C(C)(C)C)cn1.
What is the InChIKey of [[amino-(6-ethylsulfanyl-3-pyridinyl)methylidene]amino] 2,2-dimethylpropanoate?
The InChIKey is XHKHJJOFSYNUMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2S/c1-5-19-10-7-6-9(8-15-10)11(14)16-18-12(17)13(2,3)4/h6-8H,5H2,1-4H3,(H2,14,16).
What are the key properties of [[amino-(6-ethylsulfanyl-3-pyridinyl)methylidene]amino] 2,2-dimethylpropanoate?
[[amino-(6-ethylsulfanyl-3-pyridinyl)methylidene]amino] 2,2-dimethylpropanoate has a molecular weight of 281.38 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[amino-(6-ethylsulfanyl-3-pyridinyl)methylidene]amino] 2,2-dimethylpropanoate is sourced from PubChem (CID 2740801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).