methyl N-methylbut-2-enimidothioate

C6H11NS — CID 123791195

IUPACmethyl N-methylbut-2-enimidothioate
SMILESCC=C/C(=N/C)SC
InChIInChI=1S/C6H11NS/c1-4-5-6(7-2)8-3/h4-5H,1-3H3/b5-4?,7-6-
InChIKeyYLQGXPWIQUTINO-HYMJRUIRSA-N
MW129.23 g/mol
LogP1.95
Rot. Bonds1

About methyl N-methylbut-2-enimidothioate

methyl N-methylbut-2-enimidothioate (PubChem CID 123791195) has the molecular formula C6H11NS and a molecular weight of 129.23 g/mol. Its IUPAC name is methyl N-methylbut-2-enimidothioate.

Molecular Properties

Compound Namemethyl N-methylbut-2-enimidothioate
PubChem CID123791195
Molecular FormulaC6H11NS
Molecular Weight129.23 g/mol
Exact Mass129.06
IUPAC Namemethyl N-methylbut-2-enimidothioate
SMILESCC=C/C(=N/C)SC
InChIInChI=1S/C6H11NS/c1-4-5-6(7-2)8-3/h4-5H,1-3H3/b5-4?,7-6-
InChIKeyYLQGXPWIQUTINO-HYMJRUIRSA-N
XLogP1.95
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
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'}

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Related Compounds

2-(Prop-1-en-1-yl)-4,5-dihydro-1,3-thiazole
CID 129752043
N-methyl-2-thiopyrimidone
CID 129731228
methyl N-methylbuta-2,3-dienimidothioate
CID 129864867
2-[(E)-prop-1-enyl]-4,5-dihydro-1,3-thiazole
CID 89114959
[(E)-prop-1-enyl] N-methylethanimidothioate
CID 89266207
methyl N-methylprop-2-enimidothioate
CID 91101058
5-methylsulfanyl-2H-pyrrole
CID 123149328
N-methyl-1-(methyl-methylsulfanyl-sulfanyl-lambda4-sulfanyl)but-2-en-1-imine
CID 123277845
prop-1-enyl N-methylethanimidothioate
CID 124034581
(E)-N-methyl-3-methylsulfanylbut-2-en-1-imine
CID 126542848
methylsulfanyl (2Z)-N-methylpenta-2,4-dienimidothioate
CID 126587390
sulfanyl (Z)-N-methylbut-2-enimidothioate
CID 126592725

Frequently Asked Questions

What is the IUPAC name of methyl N-methylbut-2-enimidothioate?
The IUPAC name of methyl N-methylbut-2-enimidothioate (CID 123791195) is methyl N-methylbut-2-enimidothioate.
What is the SMILES notation for methyl N-methylbut-2-enimidothioate?
The canonical SMILES for methyl N-methylbut-2-enimidothioate is CC=C/C(=N/C)SC.
What is the InChIKey of methyl N-methylbut-2-enimidothioate?
The InChIKey is YLQGXPWIQUTINO-HYMJRUIRSA-N. The full InChI is InChI=1S/C6H11NS/c1-4-5-6(7-2)8-3/h4-5H,1-3H3/b5-4?,7-6-.
What are the key properties of methyl N-methylbut-2-enimidothioate?
methyl N-methylbut-2-enimidothioate has a molecular weight of 129.23 g/mol, XLogP of 1.95, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-methylbut-2-enimidothioate is sourced from PubChem (CID 123791195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).