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

C7H11NS — CID 174288139

IUPACmethyl N-[(1Z)-buta-1,3-dienyl]ethanimidothioate
SMILESC=C/C=C\N=C(/C)SC
InChIInChI=1S/C7H11NS/c1-4-5-6-8-7(2)9-3/h4-6H,1H2,2-3H3/b6-5-,8-7+
InChIKeyKWSMBLJOZJTCSP-IGTJQSIKSA-N
MW141.24 g/mol
LogP2.47
Rot. Bonds2

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

methyl N-[(1Z)-buta-1,3-dienyl]ethanimidothioate (PubChem CID 174288139) has the molecular formula C7H11NS and a molecular weight of 141.24 g/mol. Its IUPAC name is methyl N-[(1Z)-buta-1,3-dienyl]ethanimidothioate.

Molecular Properties

Compound Namemethyl N-[(1Z)-buta-1,3-dienyl]ethanimidothioate
PubChem CID174288139
Molecular FormulaC7H11NS
Molecular Weight141.24 g/mol
Exact Mass141.06
IUPAC Namemethyl N-[(1Z)-buta-1,3-dienyl]ethanimidothioate
SMILESC=C/C=C\N=C(/C)SC
InChIInChI=1S/C7H11NS/c1-4-5-6-8-7(2)9-3/h4-6H,1H2,2-3H3/b6-5-,8-7+
InChIKeyKWSMBLJOZJTCSP-IGTJQSIKSA-N
XLogP2.47
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.24
LogP ≤ 52.47
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-[(1Z)-buta-1,3-dienyl]ethanimidothioate?
The IUPAC name of methyl N-[(1Z)-buta-1,3-dienyl]ethanimidothioate (CID 174288139) is methyl N-[(1Z)-buta-1,3-dienyl]ethanimidothioate.
What is the SMILES notation for methyl N-[(1Z)-buta-1,3-dienyl]ethanimidothioate?
The canonical SMILES for methyl N-[(1Z)-buta-1,3-dienyl]ethanimidothioate is C=C/C=C\N=C(/C)SC.
What is the InChIKey of methyl N-[(1Z)-buta-1,3-dienyl]ethanimidothioate?
The InChIKey is KWSMBLJOZJTCSP-IGTJQSIKSA-N. The full InChI is InChI=1S/C7H11NS/c1-4-5-6-8-7(2)9-3/h4-6H,1H2,2-3H3/b6-5-,8-7+.
What are the key properties of methyl N-[(1Z)-buta-1,3-dienyl]ethanimidothioate?
methyl N-[(1Z)-buta-1,3-dienyl]ethanimidothioate has a molecular weight of 141.24 g/mol, XLogP of 2.47, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(1Z)-buta-1,3-dienyl]ethanimidothioate is sourced from PubChem (CID 174288139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).