ethyl N-methylpropanimidothioate

C6H13NS — CID 123780408

IUPACethyl N-methylpropanimidothioate
SMILESCCS/C(CC)=N/C
InChIInChI=1S/C6H13NS/c1-4-6(7-3)8-5-2/h4-5H2,1-3H3/b7-6+
InChIKeyOXCVIXNPYUYMDW-VOTSOKGWSA-N
MW131.24 g/mol
LogP2.18
Rot. Bonds2

About ethyl N-methylpropanimidothioate

ethyl N-methylpropanimidothioate (PubChem CID 123780408) has the molecular formula C6H13NS and a molecular weight of 131.24 g/mol. Its IUPAC name is ethyl N-methylpropanimidothioate.

Molecular Properties

Compound Nameethyl N-methylpropanimidothioate
PubChem CID123780408
Molecular FormulaC6H13NS
Molecular Weight131.24 g/mol
Exact Mass131.08
IUPAC Nameethyl N-methylpropanimidothioate
SMILESCCS/C(CC)=N/C
InChIInChI=1S/C6H13NS/c1-4-6(7-3)8-5-2/h4-5H2,1-3H3/b7-6+
InChIKeyOXCVIXNPYUYMDW-VOTSOKGWSA-N
XLogP2.18
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500131.24
LogP ≤ 52.18
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-methylpropanimidothioate?
The IUPAC name of ethyl N-methylpropanimidothioate (CID 123780408) is ethyl N-methylpropanimidothioate.
What is the SMILES notation for ethyl N-methylpropanimidothioate?
The canonical SMILES for ethyl N-methylpropanimidothioate is CCS/C(CC)=N/C.
What is the InChIKey of ethyl N-methylpropanimidothioate?
The InChIKey is OXCVIXNPYUYMDW-VOTSOKGWSA-N. The full InChI is InChI=1S/C6H13NS/c1-4-6(7-3)8-5-2/h4-5H2,1-3H3/b7-6+.
What are the key properties of ethyl N-methylpropanimidothioate?
ethyl N-methylpropanimidothioate has a molecular weight of 131.24 g/mol, XLogP of 2.18, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-methylpropanimidothioate is sourced from PubChem (CID 123780408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).