methyl N-(2-methylidenebut-3-enyl)ethanimidothioate

C8H13NS — CID 172582503

IUPACmethyl N-(2-methylidenebut-3-enyl)ethanimidothioate
SMILESC=CC(=C)C/N=C(\C)SC
InChIInChI=1S/C8H13NS/c1-5-7(2)6-9-8(3)10-4/h5H,1-2,6H2,3-4H3/b9-8+
InChIKeyGTEPLNKNXJITOQ-CMDGGOBGSA-N
MW155.27 g/mol
LogP2.51
Rot. Bonds3

About methyl N-(2-methylidenebut-3-enyl)ethanimidothioate

methyl N-(2-methylidenebut-3-enyl)ethanimidothioate (PubChem CID 172582503) has the molecular formula C8H13NS and a molecular weight of 155.27 g/mol. Its IUPAC name is methyl N-(2-methylidenebut-3-enyl)ethanimidothioate.

Molecular Properties

Compound Namemethyl N-(2-methylidenebut-3-enyl)ethanimidothioate
PubChem CID172582503
Molecular FormulaC8H13NS
Molecular Weight155.27 g/mol
Exact Mass155.08
IUPAC Namemethyl N-(2-methylidenebut-3-enyl)ethanimidothioate
SMILESC=CC(=C)C/N=C(\C)SC
InChIInChI=1S/C8H13NS/c1-5-7(2)6-9-8(3)10-4/h5H,1-2,6H2,3-4H3/b9-8+
InChIKeyGTEPLNKNXJITOQ-CMDGGOBGSA-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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Related Compounds

3-Butenimidothioic acid, N-2-propenyl-, methyl ester
CID 12140002
methyl N-[(2Z)-penta-2,4-dienyl]ethanimidothioate
CID 90248677
methyl N-(2-ethenyl-4-methylpenta-1,4-dienyl)ethanimidothioate
CID 123450376
methyl N-[(2Z,4Z)-3-methylhepta-2,4-dienyl]ethanimidothioate
CID 130183519
2-methylidenebut-3-enyl N-propylethanimidothioate
CID 132001882
[(E)-2-methylbut-1-enyl] N-methylethanimidothioate
CID 137419322
methyl N-[(1Z)-2-methylbuta-1,3-dienyl]ethanimidothioate
CID 147976212
[(1E,3Z)-3,6-dimethylhepta-1,3,5-trienyl] N-methylethanimidothioate
CID 156281167

Frequently Asked Questions

What is the IUPAC name of methyl N-(2-methylidenebut-3-enyl)ethanimidothioate?
The IUPAC name of methyl N-(2-methylidenebut-3-enyl)ethanimidothioate (CID 172582503) is methyl N-(2-methylidenebut-3-enyl)ethanimidothioate.
What is the SMILES notation for methyl N-(2-methylidenebut-3-enyl)ethanimidothioate?
The canonical SMILES for methyl N-(2-methylidenebut-3-enyl)ethanimidothioate is C=CC(=C)C/N=C(\C)SC.
What is the InChIKey of methyl N-(2-methylidenebut-3-enyl)ethanimidothioate?
The InChIKey is GTEPLNKNXJITOQ-CMDGGOBGSA-N. The full InChI is InChI=1S/C8H13NS/c1-5-7(2)6-9-8(3)10-4/h5H,1-2,6H2,3-4H3/b9-8+.
What are the key properties of methyl N-(2-methylidenebut-3-enyl)ethanimidothioate?
methyl N-(2-methylidenebut-3-enyl)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-(2-methylidenebut-3-enyl)ethanimidothioate is sourced from PubChem (CID 172582503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).