methyl N'-(2,6-dimethylphenyl)-N,N-dimethylcarbamimidothioate iodide

C12H18IN2S- — CID 45108865

IUPACmethyl N'-(2,6-dimethylphenyl)-N,N-dimethylcarbamimidothioate iodide
SMILESCS/C(=N\c1c(C)cccc1C)N(C)C.[I-]
InChIInChI=1S/C12H18N2S.HI/c1-9-7-6-8-10(2)11(9)13-12(15-5)14(3)4;/h6-8H,1-5H3;1H/p-1/b13-12-;
InChIKeyFVNFXEPZTSENEA-USGGBSEESA-M
MW349.26 g/mol
LogP0.22
Rot. Bonds1

About methyl N'-(2,6-dimethylphenyl)-N,N-dimethylcarbamimidothioate iodide

methyl N'-(2,6-dimethylphenyl)-N,N-dimethylcarbamimidothioate iodide (PubChem CID 45108865) has the molecular formula C12H18IN2S- and a molecular weight of 349.26 g/mol. Its IUPAC name is methyl N'-(2,6-dimethylphenyl)-N,N-dimethylcarbamimidothioate iodide.

Molecular Properties

Compound Namemethyl N'-(2,6-dimethylphenyl)-N,N-dimethylcarbamimidothioate iodide
PubChem CID45108865
Molecular FormulaC12H18IN2S-
Molecular Weight349.26 g/mol
Exact Mass349.02
IUPAC Namemethyl N'-(2,6-dimethylphenyl)-N,N-dimethylcarbamimidothioate iodide
SMILESCS/C(=N\c1c(C)cccc1C)N(C)C.[I-]
InChIInChI=1S/C12H18N2S.HI/c1-9-7-6-8-10(2)11(9)13-12(15-5)14(3)4;/h6-8H,1-5H3;1H/p-1/b13-12-;
InChIKeyFVNFXEPZTSENEA-USGGBSEESA-M
XLogP0.22
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.26
LogP ≤ 50.22
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': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl N'-(2,6-dimethylphenyl)-N,N-dimethylcarbamimidothioate iodide?
The IUPAC name of methyl N'-(2,6-dimethylphenyl)-N,N-dimethylcarbamimidothioate iodide (CID 45108865) is methyl N'-(2,6-dimethylphenyl)-N,N-dimethylcarbamimidothioate iodide.
What is the SMILES notation for methyl N'-(2,6-dimethylphenyl)-N,N-dimethylcarbamimidothioate iodide?
The canonical SMILES for methyl N'-(2,6-dimethylphenyl)-N,N-dimethylcarbamimidothioate iodide is CS/C(=N\c1c(C)cccc1C)N(C)C.[I-].
What is the InChIKey of methyl N'-(2,6-dimethylphenyl)-N,N-dimethylcarbamimidothioate iodide?
The InChIKey is FVNFXEPZTSENEA-USGGBSEESA-M. The full InChI is InChI=1S/C12H18N2S.HI/c1-9-7-6-8-10(2)11(9)13-12(15-5)14(3)4;/h6-8H,1-5H3;1H/p-1/b13-12-;.
What are the key properties of methyl N'-(2,6-dimethylphenyl)-N,N-dimethylcarbamimidothioate iodide?
methyl N'-(2,6-dimethylphenyl)-N,N-dimethylcarbamimidothioate iodide has a molecular weight of 349.26 g/mol, XLogP of 0.22, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-(2,6-dimethylphenyl)-N,N-dimethylcarbamimidothioate iodide is sourced from PubChem (CID 45108865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).