methyl N-methylbut-3-enimidothioate

C6H11NS — CID 91074924

IUPACmethyl N-methylbut-3-enimidothioate
SMILESC=CC/C(=N/C)SC
InChIInChI=1S/C6H11NS/c1-4-5-6(7-2)8-3/h4H,1,5H2,2-3H3/b7-6-
InChIKeyIEKPPIBCENMAQW-SREVYHEPSA-N
MW129.23 g/mol
LogP1.95
Rot. Bonds2

About methyl N-methylbut-3-enimidothioate

methyl N-methylbut-3-enimidothioate (PubChem CID 91074924) has the molecular formula C6H11NS and a molecular weight of 129.23 g/mol. Its IUPAC name is methyl N-methylbut-3-enimidothioate.

Molecular Properties

Compound Namemethyl N-methylbut-3-enimidothioate
PubChem CID91074924
Molecular FormulaC6H11NS
Molecular Weight129.23 g/mol
Exact Mass129.06
IUPAC Namemethyl N-methylbut-3-enimidothioate
SMILESC=CC/C(=N/C)SC
InChIInChI=1S/C6H11NS/c1-4-5-6(7-2)8-3/h4H,1,5H2,2-3H3/b7-6-
InChIKeyIEKPPIBCENMAQW-SREVYHEPSA-N
XLogP1.95
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.23
LogP ≤ 51.95
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

3-Butenimidothioic acid, N-2-propenyl-, methyl ester
CID 12140002
2-methylsulfanyl-3H-pyrrole
CID 20668492
N-propan-2-yl-3H-thiophen-2-imine
CID 67744151
2-Prop-2-enyl-4,5-dihydro-1,3-thiazole
CID 69235546
but-1-en-2-yl N-methylethanimidothioate
CID 89044028
[(E)-prop-1-enyl] N-methylethanimidothioate
CID 89266207
N-methyl-3H-thiophen-2-imine
CID 123424228
2-Methyl-4,5-dihydro-1,3-thiazepine
CID 123811223
prop-1-enyl N-methylethanimidothioate
CID 124034581
[(E)-3-methylbut-1-enyl] N,2-dimethylpropanimidothioate
CID 134353732
[(E)-but-1-enyl] N-methylethanimidothioate
CID 142855409
2-But-3-en-2-yl-4,5-dihydro-1,3-thiazole
CID 144946163

Frequently Asked Questions

What is the IUPAC name of methyl N-methylbut-3-enimidothioate?
The IUPAC name of methyl N-methylbut-3-enimidothioate (CID 91074924) is methyl N-methylbut-3-enimidothioate.
What is the SMILES notation for methyl N-methylbut-3-enimidothioate?
The canonical SMILES for methyl N-methylbut-3-enimidothioate is C=CC/C(=N/C)SC.
What is the InChIKey of methyl N-methylbut-3-enimidothioate?
The InChIKey is IEKPPIBCENMAQW-SREVYHEPSA-N. The full InChI is InChI=1S/C6H11NS/c1-4-5-6(7-2)8-3/h4H,1,5H2,2-3H3/b7-6-.
What are the key properties of methyl N-methylbut-3-enimidothioate?
methyl N-methylbut-3-enimidothioate has a molecular weight of 129.23 g/mol, XLogP of 1.95, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-methylbut-3-enimidothioate is sourced from PubChem (CID 91074924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).