pent-4-en-2-yl N-ethylethanimidothioate

C9H17NS — CID 126621407

IUPACpent-4-en-2-yl N-ethylethanimidothioate
SMILESC=CCC(C)S/C(C)=N/CC
InChIInChI=1S/C9H17NS/c1-5-7-8(3)11-9(4)10-6-2/h5,8H,1,6-7H2,2-4H3/b10-9+
InChIKeyHALRFGCDELAZEC-MDZDMXLPSA-N
MW171.31 g/mol
LogP3.12
Rot. Bonds4

About pent-4-en-2-yl N-ethylethanimidothioate

pent-4-en-2-yl N-ethylethanimidothioate (PubChem CID 126621407) has the molecular formula C9H17NS and a molecular weight of 171.31 g/mol. Its IUPAC name is pent-4-en-2-yl N-ethylethanimidothioate.

Molecular Properties

Compound Namepent-4-en-2-yl N-ethylethanimidothioate
PubChem CID126621407
Molecular FormulaC9H17NS
Molecular Weight171.31 g/mol
Exact Mass171.11
IUPAC Namepent-4-en-2-yl N-ethylethanimidothioate
SMILESC=CCC(C)S/C(C)=N/CC
InChIInChI=1S/C9H17NS/c1-5-7-8(3)11-9(4)10-6-2/h5,8H,1,6-7H2,2-4H3/b10-9+
InChIKeyHALRFGCDELAZEC-MDZDMXLPSA-N
XLogP3.12
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.31
LogP ≤ 53.12
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

CID 12140002
CID 12140002
CID 69235546
CID 69235546
CID 71381287
CID 71381287
CID 71381288
CID 71381288
CID 91276382
CID 91276382
CID 121330080
CID 121330080
CID 123811223
CID 123811223
CID 130382663
CID 130382663
CID 132001882
CID 132001882
CID 134353732
CID 134353732
CID 142855409
CID 142855409
CID 143892380
CID 143892380

Frequently Asked Questions

What is the IUPAC name of pent-4-en-2-yl N-ethylethanimidothioate?
The IUPAC name of pent-4-en-2-yl N-ethylethanimidothioate (CID 126621407) is pent-4-en-2-yl N-ethylethanimidothioate.
What is the SMILES notation for pent-4-en-2-yl N-ethylethanimidothioate?
The canonical SMILES for pent-4-en-2-yl N-ethylethanimidothioate is C=CCC(C)S/C(C)=N/CC.
What is the InChIKey of pent-4-en-2-yl N-ethylethanimidothioate?
The InChIKey is HALRFGCDELAZEC-MDZDMXLPSA-N. The full InChI is InChI=1S/C9H17NS/c1-5-7-8(3)11-9(4)10-6-2/h5,8H,1,6-7H2,2-4H3/b10-9+.
What are the key properties of pent-4-en-2-yl N-ethylethanimidothioate?
pent-4-en-2-yl N-ethylethanimidothioate has a molecular weight of 171.31 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pent-4-en-2-yl N-ethylethanimidothioate is sourced from PubChem (CID 126621407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).