prop-2-enyl N-ethenylmethanimidothioate

C6H9NS — CID 123407827

IUPACprop-2-enyl N-ethenylmethanimidothioate
SMILESC=CCS/C=N/C=C
InChIInChI=1S/C6H9NS/c1-3-5-8-6-7-4-2/h3-4,6H,1-2,5H2/b7-6+
InChIKeySPQYUHAVWYNRKK-VOTSOKGWSA-N
MW127.21 g/mol
LogP2.08
Rot. Bonds4

About prop-2-enyl N-ethenylmethanimidothioate

prop-2-enyl N-ethenylmethanimidothioate (PubChem CID 123407827) has the molecular formula C6H9NS and a molecular weight of 127.21 g/mol. Its IUPAC name is prop-2-enyl N-ethenylmethanimidothioate.

Molecular Properties

Compound Nameprop-2-enyl N-ethenylmethanimidothioate
PubChem CID123407827
Molecular FormulaC6H9NS
Molecular Weight127.21 g/mol
Exact Mass127.05
IUPAC Nameprop-2-enyl N-ethenylmethanimidothioate
SMILESC=CCS/C=N/C=C
InChIInChI=1S/C6H9NS/c1-3-5-8-6-7-4-2/h3-4,6H,1-2,5H2/b7-6+
InChIKeySPQYUHAVWYNRKK-VOTSOKGWSA-N
XLogP2.08
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.21
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl N-ethenylmethanimidothioate?
The IUPAC name of prop-2-enyl N-ethenylmethanimidothioate (CID 123407827) is prop-2-enyl N-ethenylmethanimidothioate.
What is the SMILES notation for prop-2-enyl N-ethenylmethanimidothioate?
The canonical SMILES for prop-2-enyl N-ethenylmethanimidothioate is C=CCS/C=N/C=C.
What is the InChIKey of prop-2-enyl N-ethenylmethanimidothioate?
The InChIKey is SPQYUHAVWYNRKK-VOTSOKGWSA-N. The full InChI is InChI=1S/C6H9NS/c1-3-5-8-6-7-4-2/h3-4,6H,1-2,5H2/b7-6+.
What are the key properties of prop-2-enyl N-ethenylmethanimidothioate?
prop-2-enyl N-ethenylmethanimidothioate has a molecular weight of 127.21 g/mol, XLogP of 2.08, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl N-ethenylmethanimidothioate is sourced from PubChem (CID 123407827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).