ethyl N-[(E)-but-2-en-2-yl]methanimidothioate

C7H13NS — CID 134377616

IUPACethyl N-[(E)-but-2-en-2-yl]methanimidothioate
SMILESC/C=C(C)/N=C/SCC
InChIInChI=1S/C7H13NS/c1-4-7(3)8-6-9-5-2/h4,6H,5H2,1-3H3/b7-4+,8-6+
InChIKeyYELSONNYKFXLSE-IJYBVRAASA-N
MW143.25 g/mol
LogP2.69
Rot. Bonds3

About ethyl N-[(E)-but-2-en-2-yl]methanimidothioate

ethyl N-[(E)-but-2-en-2-yl]methanimidothioate (PubChem CID 134377616) has the molecular formula C7H13NS and a molecular weight of 143.25 g/mol. Its IUPAC name is ethyl N-[(E)-but-2-en-2-yl]methanimidothioate.

Molecular Properties

Compound Nameethyl N-[(E)-but-2-en-2-yl]methanimidothioate
PubChem CID134377616
Molecular FormulaC7H13NS
Molecular Weight143.25 g/mol
Exact Mass143.08
IUPAC Nameethyl N-[(E)-but-2-en-2-yl]methanimidothioate
SMILESC/C=C(C)/N=C/SCC
InChIInChI=1S/C7H13NS/c1-4-7(3)8-6-9-5-2/h4,6H,5H2,1-3H3/b7-4+,8-6+
InChIKeyYELSONNYKFXLSE-IJYBVRAASA-N
XLogP2.69
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
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 ethyl N-[(E)-but-2-en-2-yl]methanimidothioate?
The IUPAC name of ethyl N-[(E)-but-2-en-2-yl]methanimidothioate (CID 134377616) is ethyl N-[(E)-but-2-en-2-yl]methanimidothioate.
What is the SMILES notation for ethyl N-[(E)-but-2-en-2-yl]methanimidothioate?
The canonical SMILES for ethyl N-[(E)-but-2-en-2-yl]methanimidothioate is C/C=C(C)/N=C/SCC.
What is the InChIKey of ethyl N-[(E)-but-2-en-2-yl]methanimidothioate?
The InChIKey is YELSONNYKFXLSE-IJYBVRAASA-N. The full InChI is InChI=1S/C7H13NS/c1-4-7(3)8-6-9-5-2/h4,6H,5H2,1-3H3/b7-4+,8-6+.
What are the key properties of ethyl N-[(E)-but-2-en-2-yl]methanimidothioate?
ethyl N-[(E)-but-2-en-2-yl]methanimidothioate has a molecular weight of 143.25 g/mol, XLogP of 2.69, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(E)-but-2-en-2-yl]methanimidothioate is sourced from PubChem (CID 134377616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).