but-1-en-2-yl N-methylethanimidothioate

C7H13NS — CID 89044028

IUPACbut-1-en-2-yl N-methylethanimidothioate
SMILESC=C(CC)S/C(C)=N/C
InChIInChI=1S/C7H13NS/c1-5-6(2)9-7(3)8-4/h2,5H2,1,3-4H3/b8-7+
InChIKeyAZPIWUCNFDVULQ-BQYQJAHWSA-N
MW143.25 g/mol
LogP2.69
Rot. Bonds2

About but-1-en-2-yl N-methylethanimidothioate

but-1-en-2-yl N-methylethanimidothioate (PubChem CID 89044028) has the molecular formula C7H13NS and a molecular weight of 143.25 g/mol. Its IUPAC name is but-1-en-2-yl N-methylethanimidothioate.

Molecular Properties

Compound Namebut-1-en-2-yl N-methylethanimidothioate
PubChem CID89044028
Molecular FormulaC7H13NS
Molecular Weight143.25 g/mol
Exact Mass143.08
IUPAC Namebut-1-en-2-yl N-methylethanimidothioate
SMILESC=C(CC)S/C(C)=N/C
InChIInChI=1S/C7H13NS/c1-5-6(2)9-7(3)8-4/h2,5H2,1,3-4H3/b8-7+
InChIKeyAZPIWUCNFDVULQ-BQYQJAHWSA-N
XLogP2.69
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.25
LogP ≤ 52.69
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'}

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Frequently Asked Questions

What is the IUPAC name of but-1-en-2-yl N-methylethanimidothioate?
The IUPAC name of but-1-en-2-yl N-methylethanimidothioate (CID 89044028) is but-1-en-2-yl N-methylethanimidothioate.
What is the SMILES notation for but-1-en-2-yl N-methylethanimidothioate?
The canonical SMILES for but-1-en-2-yl N-methylethanimidothioate is C=C(CC)S/C(C)=N/C.
What is the InChIKey of but-1-en-2-yl N-methylethanimidothioate?
The InChIKey is AZPIWUCNFDVULQ-BQYQJAHWSA-N. The full InChI is InChI=1S/C7H13NS/c1-5-6(2)9-7(3)8-4/h2,5H2,1,3-4H3/b8-7+.
What are the key properties of but-1-en-2-yl N-methylethanimidothioate?
but-1-en-2-yl N-methylethanimidothioate has a molecular weight of 143.25 g/mol, XLogP of 2.69, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for but-1-en-2-yl N-methylethanimidothioate is sourced from PubChem (CID 89044028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).