methyl N-prop-1-en-2-ylprop-2-enimidothioate

C7H11NS — CID 143507669

IUPACmethyl N-prop-1-en-2-ylprop-2-enimidothioate
SMILESC=C/C(=N\C(=C)C)SC
InChIInChI=1S/C7H11NS/c1-5-7(9-4)8-6(2)3/h5H,1-2H2,3-4H3/b8-7+
InChIKeyPJLQODQOFAFSOL-BQYQJAHWSA-N
MW141.24 g/mol
LogP2.47
Rot. Bonds2

About methyl N-prop-1-en-2-ylprop-2-enimidothioate

methyl N-prop-1-en-2-ylprop-2-enimidothioate (PubChem CID 143507669) has the molecular formula C7H11NS and a molecular weight of 141.24 g/mol. Its IUPAC name is methyl N-prop-1-en-2-ylprop-2-enimidothioate.

Molecular Properties

Compound Namemethyl N-prop-1-en-2-ylprop-2-enimidothioate
PubChem CID143507669
Molecular FormulaC7H11NS
Molecular Weight141.24 g/mol
Exact Mass141.06
IUPAC Namemethyl N-prop-1-en-2-ylprop-2-enimidothioate
SMILESC=C/C(=N\C(=C)C)SC
InChIInChI=1S/C7H11NS/c1-5-7(9-4)8-6(2)3/h5H,1-2H2,3-4H3/b8-7+
InChIKeyPJLQODQOFAFSOL-BQYQJAHWSA-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'}

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Related Compounds

methyl N-[(Z)-but-2-en-2-yl]ethanimidothioate
CID 88997219
methyl N-prop-1-en-2-ylethanimidothioate
CID 89049845
ethyl N-prop-1-en-2-ylethanimidothioate
CID 138528238
[(Z)-prop-1-enyl] N-[(Z)-but-2-en-2-yl]ethanimidothioate
CID 138539262
methyl (Z)-N-prop-1-en-2-ylbut-2-enimidothioate
CID 143507681
methyl (E)-N-methyl-3-[(E)-2-(methylideneamino)prop-1-enyl]sulfanylprop-2-enimidothioate
CID 144040505
methyl N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]ethanimidothioate
CID 142881467
methyl N-but-1-en-2-ylethanimidothioate
CID 143478975

Frequently Asked Questions

What is the IUPAC name of methyl N-prop-1-en-2-ylprop-2-enimidothioate?
The IUPAC name of methyl N-prop-1-en-2-ylprop-2-enimidothioate (CID 143507669) is methyl N-prop-1-en-2-ylprop-2-enimidothioate.
What is the SMILES notation for methyl N-prop-1-en-2-ylprop-2-enimidothioate?
The canonical SMILES for methyl N-prop-1-en-2-ylprop-2-enimidothioate is C=C/C(=N\C(=C)C)SC.
What is the InChIKey of methyl N-prop-1-en-2-ylprop-2-enimidothioate?
The InChIKey is PJLQODQOFAFSOL-BQYQJAHWSA-N. The full InChI is InChI=1S/C7H11NS/c1-5-7(9-4)8-6(2)3/h5H,1-2H2,3-4H3/b8-7+.
What are the key properties of methyl N-prop-1-en-2-ylprop-2-enimidothioate?
methyl N-prop-1-en-2-ylprop-2-enimidothioate 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-prop-1-en-2-ylprop-2-enimidothioate is sourced from PubChem (CID 143507669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).