[(1E)-buta-1,3-dienyl] N-[(E)-but-2-en-2-yl]methanimidothioate

C9H13NS — CID 131966538

IUPAC[(1E)-buta-1,3-dienyl] N-[(E)-but-2-en-2-yl]methanimidothioate
SMILESC=C/C=C/S/C=N/C(C)=C/C
InChIInChI=1S/C9H13NS/c1-4-6-7-11-8-10-9(3)5-2/h4-8H,1H2,2-3H3/b7-6+,9-5+,10-8+
InChIKeyXJUITKMBULDKPU-DOKFIKMOSA-N
MW167.28 g/mol
LogP3.37
Rot. Bonds4

About [(1E)-buta-1,3-dienyl] N-[(E)-but-2-en-2-yl]methanimidothioate

[(1E)-buta-1,3-dienyl] N-[(E)-but-2-en-2-yl]methanimidothioate (PubChem CID 131966538) has the molecular formula C9H13NS and a molecular weight of 167.28 g/mol. Its IUPAC name is [(1E)-buta-1,3-dienyl] N-[(E)-but-2-en-2-yl]methanimidothioate.

Molecular Properties

Compound Name[(1E)-buta-1,3-dienyl] N-[(E)-but-2-en-2-yl]methanimidothioate
PubChem CID131966538
Molecular FormulaC9H13NS
Molecular Weight167.28 g/mol
Exact Mass167.08
IUPAC Name[(1E)-buta-1,3-dienyl] N-[(E)-but-2-en-2-yl]methanimidothioate
SMILESC=C/C=C/S/C=N/C(C)=C/C
InChIInChI=1S/C9H13NS/c1-4-6-7-11-8-10-9(3)5-2/h4-8H,1H2,2-3H3/b7-6+,9-5+,10-8+
InChIKeyXJUITKMBULDKPU-DOKFIKMOSA-N
XLogP3.37
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.28
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1E)-buta-1,3-dienyl] N-[(E)-but-2-en-2-yl]methanimidothioate?
The IUPAC name of [(1E)-buta-1,3-dienyl] N-[(E)-but-2-en-2-yl]methanimidothioate (CID 131966538) is [(1E)-buta-1,3-dienyl] N-[(E)-but-2-en-2-yl]methanimidothioate.
What is the SMILES notation for [(1E)-buta-1,3-dienyl] N-[(E)-but-2-en-2-yl]methanimidothioate?
The canonical SMILES for [(1E)-buta-1,3-dienyl] N-[(E)-but-2-en-2-yl]methanimidothioate is C=C/C=C/S/C=N/C(C)=C/C.
What is the InChIKey of [(1E)-buta-1,3-dienyl] N-[(E)-but-2-en-2-yl]methanimidothioate?
The InChIKey is XJUITKMBULDKPU-DOKFIKMOSA-N. The full InChI is InChI=1S/C9H13NS/c1-4-6-7-11-8-10-9(3)5-2/h4-8H,1H2,2-3H3/b7-6+,9-5+,10-8+.
What are the key properties of [(1E)-buta-1,3-dienyl] N-[(E)-but-2-en-2-yl]methanimidothioate?
[(1E)-buta-1,3-dienyl] N-[(E)-but-2-en-2-yl]methanimidothioate has a molecular weight of 167.28 g/mol, XLogP of 3.37, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1E)-buta-1,3-dienyl] N-[(E)-but-2-en-2-yl]methanimidothioate is sourced from PubChem (CID 131966538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).