methyl N-[(2Z)-penta-2,4-dienyl]ethanimidothioate

C8H13NS — CID 90248677

IUPACmethyl N-[(2Z)-penta-2,4-dienyl]ethanimidothioate
SMILESC=C/C=C\C/N=C(\C)SC
InChIInChI=1S/C8H13NS/c1-4-5-6-7-9-8(2)10-3/h4-6H,1,7H2,2-3H3/b6-5-,9-8+
InChIKeyKZFBWICRCNBQDV-UEPDSTOUSA-N
MW155.27 g/mol
LogP2.51
Rot. Bonds3

About methyl N-[(2Z)-penta-2,4-dienyl]ethanimidothioate

methyl N-[(2Z)-penta-2,4-dienyl]ethanimidothioate (PubChem CID 90248677) has the molecular formula C8H13NS and a molecular weight of 155.27 g/mol. Its IUPAC name is methyl N-[(2Z)-penta-2,4-dienyl]ethanimidothioate.

Molecular Properties

Compound Namemethyl N-[(2Z)-penta-2,4-dienyl]ethanimidothioate
PubChem CID90248677
Molecular FormulaC8H13NS
Molecular Weight155.27 g/mol
Exact Mass155.08
IUPAC Namemethyl N-[(2Z)-penta-2,4-dienyl]ethanimidothioate
SMILESC=C/C=C\C/N=C(\C)SC
InChIInChI=1S/C8H13NS/c1-4-5-6-7-9-8(2)10-3/h4-6H,1,7H2,2-3H3/b6-5-,9-8+
InChIKeyKZFBWICRCNBQDV-UEPDSTOUSA-N
XLogP2.51
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.27
LogP ≤ 52.51
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 methyl N-[(2Z)-penta-2,4-dienyl]ethanimidothioate?
The IUPAC name of methyl N-[(2Z)-penta-2,4-dienyl]ethanimidothioate (CID 90248677) is methyl N-[(2Z)-penta-2,4-dienyl]ethanimidothioate.
What is the SMILES notation for methyl N-[(2Z)-penta-2,4-dienyl]ethanimidothioate?
The canonical SMILES for methyl N-[(2Z)-penta-2,4-dienyl]ethanimidothioate is C=C/C=C\C/N=C(\C)SC.
What is the InChIKey of methyl N-[(2Z)-penta-2,4-dienyl]ethanimidothioate?
The InChIKey is KZFBWICRCNBQDV-UEPDSTOUSA-N. The full InChI is InChI=1S/C8H13NS/c1-4-5-6-7-9-8(2)10-3/h4-6H,1,7H2,2-3H3/b6-5-,9-8+.
What are the key properties of methyl N-[(2Z)-penta-2,4-dienyl]ethanimidothioate?
methyl N-[(2Z)-penta-2,4-dienyl]ethanimidothioate has a molecular weight of 155.27 g/mol, XLogP of 2.51, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2Z)-penta-2,4-dienyl]ethanimidothioate is sourced from PubChem (CID 90248677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).