methyl N-[(1Z)-2-methylbuta-1,3-dienyl]ethanimidothioate

C8H13NS — CID 147976212

IUPACmethyl N-[(1Z)-2-methylbuta-1,3-dienyl]ethanimidothioate
SMILESC=C/C(C)=C\N=C(/C)SC
InChIInChI=1S/C8H13NS/c1-5-7(2)6-9-8(3)10-4/h5-6H,1H2,2-4H3/b7-6-,9-8+
InChIKeyISIDXBHGBFXWGG-NMMTYZSQSA-N
MW155.27 g/mol
LogP2.86
Rot. Bonds2

About methyl N-[(1Z)-2-methylbuta-1,3-dienyl]ethanimidothioate

methyl N-[(1Z)-2-methylbuta-1,3-dienyl]ethanimidothioate (PubChem CID 147976212) has the molecular formula C8H13NS and a molecular weight of 155.27 g/mol. Its IUPAC name is methyl N-[(1Z)-2-methylbuta-1,3-dienyl]ethanimidothioate.

Molecular Properties

Compound Namemethyl N-[(1Z)-2-methylbuta-1,3-dienyl]ethanimidothioate
PubChem CID147976212
Molecular FormulaC8H13NS
Molecular Weight155.27 g/mol
Exact Mass155.08
IUPAC Namemethyl N-[(1Z)-2-methylbuta-1,3-dienyl]ethanimidothioate
SMILESC=C/C(C)=C\N=C(/C)SC
InChIInChI=1S/C8H13NS/c1-5-7(2)6-9-8(3)10-4/h5-6H,1H2,2-4H3/b7-6-,9-8+
InChIKeyISIDXBHGBFXWGG-NMMTYZSQSA-N
XLogP2.86
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.27
LogP ≤ 52.86
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

methyl N-(2-ethenyl-4-methylpenta-1,4-dienyl)ethanimidothioate
CID 123450376
2-methylidenebut-3-enyl N-propylethanimidothioate
CID 132001882
methyl N-[(Z)-but-1-enyl]ethanimidothioate
CID 139305459
N-[(Z)-(2-methylidenethiophen-3-ylidene)methyl]ethanimine
CID 143899913
methyl N-[(1Z)-2-propan-2-ylbuta-1,3-dienyl]ethanimidothioate
CID 144442420
ethyl N-[(1Z)-2-ethylbuta-1,3-dienyl]propanimidothioate
CID 163880216
methyl 2-methylidene-N-(2-methylprop-1-enyl)but-3-enimidothioate
CID 164567227
methyl N-[(1Z)-buta-1,3-dienyl]ethanimidothioate
CID 174288139
methyl N-(2-methylidenebut-3-enyl)ethanimidothioate
CID 172582503

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1Z)-2-methylbuta-1,3-dienyl]ethanimidothioate?
The IUPAC name of methyl N-[(1Z)-2-methylbuta-1,3-dienyl]ethanimidothioate (CID 147976212) is methyl N-[(1Z)-2-methylbuta-1,3-dienyl]ethanimidothioate.
What is the SMILES notation for methyl N-[(1Z)-2-methylbuta-1,3-dienyl]ethanimidothioate?
The canonical SMILES for methyl N-[(1Z)-2-methylbuta-1,3-dienyl]ethanimidothioate is C=C/C(C)=C\N=C(/C)SC.
What is the InChIKey of methyl N-[(1Z)-2-methylbuta-1,3-dienyl]ethanimidothioate?
The InChIKey is ISIDXBHGBFXWGG-NMMTYZSQSA-N. The full InChI is InChI=1S/C8H13NS/c1-5-7(2)6-9-8(3)10-4/h5-6H,1H2,2-4H3/b7-6-,9-8+.
What are the key properties of methyl N-[(1Z)-2-methylbuta-1,3-dienyl]ethanimidothioate?
methyl N-[(1Z)-2-methylbuta-1,3-dienyl]ethanimidothioate has a molecular weight of 155.27 g/mol, XLogP of 2.86, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(1Z)-2-methylbuta-1,3-dienyl]ethanimidothioate is sourced from PubChem (CID 147976212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).