methylimino(oxo)methane;2-(1,2-oxazol-3-ylmethylsulfanyl)ethanamine

C8H13N3O2S — CID 20557857

IUPACmethylimino(oxo)methane;2-(1,2-oxazol-3-ylmethylsulfanyl)ethanamine
SMILESCN=C=O.NCCSCc1ccon1
InChIInChI=1S/C6H10N2OS.C2H3NO/c7-2-4-10-5-6-1-3-9-8-6;1-3-2-4/h1,3H,2,4-5,7H2;1H3
InChIKeyUUACJBKCUYVVCC-UHFFFAOYSA-N
MW215.28 g/mol
LogP0.82
Rot. Bonds4

About methylimino(oxo)methane;2-(1,2-oxazol-3-ylmethylsulfanyl)ethanamine

methylimino(oxo)methane;2-(1,2-oxazol-3-ylmethylsulfanyl)ethanamine (PubChem CID 20557857) has the molecular formula C8H13N3O2S and a molecular weight of 215.28 g/mol. Its IUPAC name is methylimino(oxo)methane;2-(1,2-oxazol-3-ylmethylsulfanyl)ethanamine.

Molecular Properties

Compound Namemethylimino(oxo)methane;2-(1,2-oxazol-3-ylmethylsulfanyl)ethanamine
PubChem CID20557857
Molecular FormulaC8H13N3O2S
Molecular Weight215.28 g/mol
Exact Mass215.07
IUPAC Namemethylimino(oxo)methane;2-(1,2-oxazol-3-ylmethylsulfanyl)ethanamine
SMILESCN=C=O.NCCSCc1ccon1
InChIInChI=1S/C6H10N2OS.C2H3NO/c7-2-4-10-5-6-1-3-9-8-6;1-3-2-4/h1,3H,2,4-5,7H2;1H3
InChIKeyUUACJBKCUYVVCC-UHFFFAOYSA-N
XLogP0.82
TPSA81.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.28
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methylimino(oxo)methane;2-(1,2-oxazol-3-ylmethylsulfanyl)ethanamine?
The IUPAC name of methylimino(oxo)methane;2-(1,2-oxazol-3-ylmethylsulfanyl)ethanamine (CID 20557857) is methylimino(oxo)methane;2-(1,2-oxazol-3-ylmethylsulfanyl)ethanamine.
What is the SMILES notation for methylimino(oxo)methane;2-(1,2-oxazol-3-ylmethylsulfanyl)ethanamine?
The canonical SMILES for methylimino(oxo)methane;2-(1,2-oxazol-3-ylmethylsulfanyl)ethanamine is CN=C=O.NCCSCc1ccon1.
What is the InChIKey of methylimino(oxo)methane;2-(1,2-oxazol-3-ylmethylsulfanyl)ethanamine?
The InChIKey is UUACJBKCUYVVCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N2OS.C2H3NO/c7-2-4-10-5-6-1-3-9-8-6;1-3-2-4/h1,3H,2,4-5,7H2;1H3.
What are the key properties of methylimino(oxo)methane;2-(1,2-oxazol-3-ylmethylsulfanyl)ethanamine?
methylimino(oxo)methane;2-(1,2-oxazol-3-ylmethylsulfanyl)ethanamine has a molecular weight of 215.28 g/mol, XLogP of 0.82, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methylimino(oxo)methane;2-(1,2-oxazol-3-ylmethylsulfanyl)ethanamine is sourced from PubChem (CID 20557857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).