ethane;N-[2-ethenyl-1-[(Z)-propylideneamino]buta-1,3-dienyl]thiohydroxylamine

C11H20N2S — CID 145001398

IUPACethane;N-[2-ethenyl-1-[(Z)-propylideneamino]buta-1,3-dienyl]thiohydroxylamine
SMILESC=CC(C=C)=C(/N=C\CC)NS.CC
InChIInChI=1S/C9H14N2S.C2H6/c1-4-7-10-9(11-12)8(5-2)6-3;1-2/h5-7,11-12H,2-4H2,1H3;1-2H3/b10-7-;
InChIKeyKVRORPHLKLQKKA-VEZAGKLZSA-N
MW212.36 g/mol
LogP3.51
Rot. Bonds5

About ethane;N-[2-ethenyl-1-[(Z)-propylideneamino]buta-1,3-dienyl]thiohydroxylamine

ethane;N-[2-ethenyl-1-[(Z)-propylideneamino]buta-1,3-dienyl]thiohydroxylamine (PubChem CID 145001398) has the molecular formula C11H20N2S and a molecular weight of 212.36 g/mol. Its IUPAC name is ethane;N-[2-ethenyl-1-[(Z)-propylideneamino]buta-1,3-dienyl]thiohydroxylamine.

Molecular Properties

Compound Nameethane;N-[2-ethenyl-1-[(Z)-propylideneamino]buta-1,3-dienyl]thiohydroxylamine
PubChem CID145001398
Molecular FormulaC11H20N2S
Molecular Weight212.36 g/mol
Exact Mass212.13
IUPAC Nameethane;N-[2-ethenyl-1-[(Z)-propylideneamino]buta-1,3-dienyl]thiohydroxylamine
SMILESC=CC(C=C)=C(/N=C\CC)NS.CC
InChIInChI=1S/C9H14N2S.C2H6/c1-4-7-10-9(11-12)8(5-2)6-3;1-2/h5-7,11-12H,2-4H2,1H3;1-2H3/b10-7-;
InChIKeyKVRORPHLKLQKKA-VEZAGKLZSA-N
XLogP3.51
TPSA24.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.36
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;N-[2-ethenyl-1-[(Z)-propylideneamino]buta-1,3-dienyl]thiohydroxylamine?
The IUPAC name of ethane;N-[2-ethenyl-1-[(Z)-propylideneamino]buta-1,3-dienyl]thiohydroxylamine (CID 145001398) is ethane;N-[2-ethenyl-1-[(Z)-propylideneamino]buta-1,3-dienyl]thiohydroxylamine.
What is the SMILES notation for ethane;N-[2-ethenyl-1-[(Z)-propylideneamino]buta-1,3-dienyl]thiohydroxylamine?
The canonical SMILES for ethane;N-[2-ethenyl-1-[(Z)-propylideneamino]buta-1,3-dienyl]thiohydroxylamine is C=CC(C=C)=C(/N=C\CC)NS.CC.
What is the InChIKey of ethane;N-[2-ethenyl-1-[(Z)-propylideneamino]buta-1,3-dienyl]thiohydroxylamine?
The InChIKey is KVRORPHLKLQKKA-VEZAGKLZSA-N. The full InChI is InChI=1S/C9H14N2S.C2H6/c1-4-7-10-9(11-12)8(5-2)6-3;1-2/h5-7,11-12H,2-4H2,1H3;1-2H3/b10-7-;.
What are the key properties of ethane;N-[2-ethenyl-1-[(Z)-propylideneamino]buta-1,3-dienyl]thiohydroxylamine?
ethane;N-[2-ethenyl-1-[(Z)-propylideneamino]buta-1,3-dienyl]thiohydroxylamine has a molecular weight of 212.36 g/mol, XLogP of 3.51, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-[2-ethenyl-1-[(Z)-propylideneamino]buta-1,3-dienyl]thiohydroxylamine is sourced from PubChem (CID 145001398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).