methyl N-methylpropanimidothioate;methylsulfanylbenzene

C12H19NS2 — CID 142114997

IUPACmethyl N-methylpropanimidothioate;methylsulfanylbenzene
SMILESCC/C(=N\C)SC.CSc1ccccc1
InChIInChI=1S/C7H8S.C5H11NS/c1-8-7-5-3-2-4-6-7;1-4-5(6-2)7-3/h2-6H,1H3;4H2,1-3H3/b;6-5+
InChIKeyDJBUEEYIEKNWCV-MXDQRGINSA-N
MW241.43 g/mol
LogP4.20
Rot. Bonds2

About methyl N-methylpropanimidothioate;methylsulfanylbenzene

methyl N-methylpropanimidothioate;methylsulfanylbenzene (PubChem CID 142114997) has the molecular formula C12H19NS2 and a molecular weight of 241.43 g/mol. Its IUPAC name is methyl N-methylpropanimidothioate;methylsulfanylbenzene.

Molecular Properties

Compound Namemethyl N-methylpropanimidothioate;methylsulfanylbenzene
PubChem CID142114997
Molecular FormulaC12H19NS2
Molecular Weight241.43 g/mol
Exact Mass241.10
IUPAC Namemethyl N-methylpropanimidothioate;methylsulfanylbenzene
SMILESCC/C(=N\C)SC.CSc1ccccc1
InChIInChI=1S/C7H8S.C5H11NS/c1-8-7-5-3-2-4-6-7;1-4-5(6-2)7-3/h2-6H,1H3;4H2,1-3H3/b;6-5+
InChIKeyDJBUEEYIEKNWCV-MXDQRGINSA-N
XLogP4.20
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.43
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 methyl N-methylpropanimidothioate;methylsulfanylbenzene?
The IUPAC name of methyl N-methylpropanimidothioate;methylsulfanylbenzene (CID 142114997) is methyl N-methylpropanimidothioate;methylsulfanylbenzene.
What is the SMILES notation for methyl N-methylpropanimidothioate;methylsulfanylbenzene?
The canonical SMILES for methyl N-methylpropanimidothioate;methylsulfanylbenzene is CC/C(=N\C)SC.CSc1ccccc1.
What is the InChIKey of methyl N-methylpropanimidothioate;methylsulfanylbenzene?
The InChIKey is DJBUEEYIEKNWCV-MXDQRGINSA-N. The full InChI is InChI=1S/C7H8S.C5H11NS/c1-8-7-5-3-2-4-6-7;1-4-5(6-2)7-3/h2-6H,1H3;4H2,1-3H3/b;6-5+.
What are the key properties of methyl N-methylpropanimidothioate;methylsulfanylbenzene?
methyl N-methylpropanimidothioate;methylsulfanylbenzene has a molecular weight of 241.43 g/mol, XLogP of 4.20, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-methylpropanimidothioate;methylsulfanylbenzene is sourced from PubChem (CID 142114997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).