methyl N'-[(2,6-dimethyl-4-pyridinyl)methyl]-N,N-dimethylcarbamimidothioate

C12H19N3S — CID 57149912

IUPACmethyl N'-[(2,6-dimethyl-4-pyridinyl)methyl]-N,N-dimethylcarbamimidothioate
SMILESCS/C(=N\Cc1cc(C)nc(C)c1)N(C)C
InChIInChI=1S/C12H19N3S/c1-9-6-11(7-10(2)14-9)8-13-12(16-5)15(3)4/h6-7H,8H2,1-5H3/b13-12-
InChIKeyZSWRLJAFMCFDKH-SEYXRHQNSA-N
MW237.37 g/mol
LogP2.48
Rot. Bonds2

About methyl N'-[(2,6-dimethyl-4-pyridinyl)methyl]-N,N-dimethylcarbamimidothioate

methyl N'-[(2,6-dimethyl-4-pyridinyl)methyl]-N,N-dimethylcarbamimidothioate (PubChem CID 57149912) has the molecular formula C12H19N3S and a molecular weight of 237.37 g/mol. Its IUPAC name is methyl N'-[(2,6-dimethyl-4-pyridinyl)methyl]-N,N-dimethylcarbamimidothioate.

Molecular Properties

Compound Namemethyl N'-[(2,6-dimethyl-4-pyridinyl)methyl]-N,N-dimethylcarbamimidothioate
PubChem CID57149912
Molecular FormulaC12H19N3S
Molecular Weight237.37 g/mol
Exact Mass237.13
IUPAC Namemethyl N'-[(2,6-dimethyl-4-pyridinyl)methyl]-N,N-dimethylcarbamimidothioate
SMILESCS/C(=N\Cc1cc(C)nc(C)c1)N(C)C
InChIInChI=1S/C12H19N3S/c1-9-6-11(7-10(2)14-9)8-13-12(16-5)15(3)4/h6-7H,8H2,1-5H3/b13-12-
InChIKeyZSWRLJAFMCFDKH-SEYXRHQNSA-N
XLogP2.48
TPSA28.49 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.37
LogP ≤ 52.48
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'-[(2,6-dimethyl-4-pyridinyl)methyl]-N,N-dimethylcarbamimidothioate?
The IUPAC name of methyl N'-[(2,6-dimethyl-4-pyridinyl)methyl]-N,N-dimethylcarbamimidothioate (CID 57149912) is methyl N'-[(2,6-dimethyl-4-pyridinyl)methyl]-N,N-dimethylcarbamimidothioate.
What is the SMILES notation for methyl N'-[(2,6-dimethyl-4-pyridinyl)methyl]-N,N-dimethylcarbamimidothioate?
The canonical SMILES for methyl N'-[(2,6-dimethyl-4-pyridinyl)methyl]-N,N-dimethylcarbamimidothioate is CS/C(=N\Cc1cc(C)nc(C)c1)N(C)C.
What is the InChIKey of methyl N'-[(2,6-dimethyl-4-pyridinyl)methyl]-N,N-dimethylcarbamimidothioate?
The InChIKey is ZSWRLJAFMCFDKH-SEYXRHQNSA-N. The full InChI is InChI=1S/C12H19N3S/c1-9-6-11(7-10(2)14-9)8-13-12(16-5)15(3)4/h6-7H,8H2,1-5H3/b13-12-.
What are the key properties of methyl N'-[(2,6-dimethyl-4-pyridinyl)methyl]-N,N-dimethylcarbamimidothioate?
methyl N'-[(2,6-dimethyl-4-pyridinyl)methyl]-N,N-dimethylcarbamimidothioate has a molecular weight of 237.37 g/mol, XLogP of 2.48, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-[(2,6-dimethyl-4-pyridinyl)methyl]-N,N-dimethylcarbamimidothioate is sourced from PubChem (CID 57149912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).