[[(2,6-dimethylanilino)-methylsulfanylmethylidene]amino]methylidene-dimethylazanium iodide

C13H20IN3S — CID 2768580

IUPAC[[(2,6-dimethylanilino)-methylsulfanylmethylidene]amino]methylidene-dimethylazanium iodide
SMILESCS/C(=N\C=[N+](C)C)Nc1c(C)cccc1C.[I-]
InChIInChI=1S/C13H19N3S.HI/c1-10-7-6-8-11(2)12(10)15-13(17-5)14-9-16(3)4;/h6-9H,1-5H3;1H
InChIKeyINMJDTDNLSUABM-UHFFFAOYSA-N
MW377.30 g/mol
LogP-0.26
Rot. Bonds2

About [[(2,6-dimethylanilino)-methylsulfanylmethylidene]amino]methylidene-dimethylazanium iodide

[[(2,6-dimethylanilino)-methylsulfanylmethylidene]amino]methylidene-dimethylazanium iodide (PubChem CID 2768580) has the molecular formula C13H20IN3S and a molecular weight of 377.30 g/mol. Its IUPAC name is [[(2,6-dimethylanilino)-methylsulfanylmethylidene]amino]methylidene-dimethylazanium iodide.

Molecular Properties

Compound Name[[(2,6-dimethylanilino)-methylsulfanylmethylidene]amino]methylidene-dimethylazanium iodide
PubChem CID2768580
Molecular FormulaC13H20IN3S
Molecular Weight377.30 g/mol
Exact Mass377.04
IUPAC Name[[(2,6-dimethylanilino)-methylsulfanylmethylidene]amino]methylidene-dimethylazanium iodide
SMILESCS/C(=N\C=[N+](C)C)Nc1c(C)cccc1C.[I-]
InChIInChI=1S/C13H19N3S.HI/c1-10-7-6-8-11(2)12(10)15-13(17-5)14-9-16(3)4;/h6-9H,1-5H3;1H
InChIKeyINMJDTDNLSUABM-UHFFFAOYSA-N
XLogP-0.26
TPSA27.40 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.30
LogP ≤ 5-0.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

methyl N-(2,6-dimethylphenyl)-N'-(1-hydroxy-2-methylpropan-2-yl)carbamimidothioate
CID 2804506
methyl N'-butyl-N-(2,6-dimethylphenyl)carbamimidothioate
CID 134396237
methyl N-(2,6-dimethylphenyl)-N'-[5-[[methylsulfanyl-(2,3,6-trimethylanilino)methylidene]amino]pentyl]carbamimidothioate
CID 137436480
N,N'-bis(2,6-dimethylphenyl)oxamide
CID 3764178
methyl N'-(2,6-dimethylphenyl)-N-[[N-(2,6-dimethylphenyl)-C-methylsulfanylcarbonimidoyl]amino]carbamimidothioate
CID 137436477
N'-tert-butyl-N-(2,6-dimethylphenyl)ethanimidamide
CID 15846259
propyl N-(2,6-dimethylphenyl)-N'-ethylcarbamimidothioate
CID 2725131
1-(2,6-dimethylphenyl)-3-(2-methylprop-1-enyl)urea
CID 108910047
N-(2,6-dimethylphenyl)-N'-(2,4,6-trimethylphenyl)oxamide
CID 108512317
N-(4-chlorophenyl)-N'-(2,6-dimethylphenyl)oxamide
CID 108516687
N-(2,6-dimethylphenyl)-3-hydroxypropanamide
CID 82112001
(Z)-3-(2,6-dimethylanilino)but-2-enenitrile
CID 121011428

Frequently Asked Questions

What is the IUPAC name of [[(2,6-dimethylanilino)-methylsulfanylmethylidene]amino]methylidene-dimethylazanium iodide?
The IUPAC name of [[(2,6-dimethylanilino)-methylsulfanylmethylidene]amino]methylidene-dimethylazanium iodide (CID 2768580) is [[(2,6-dimethylanilino)-methylsulfanylmethylidene]amino]methylidene-dimethylazanium iodide.
What is the SMILES notation for [[(2,6-dimethylanilino)-methylsulfanylmethylidene]amino]methylidene-dimethylazanium iodide?
The canonical SMILES for [[(2,6-dimethylanilino)-methylsulfanylmethylidene]amino]methylidene-dimethylazanium iodide is CS/C(=N\C=[N+](C)C)Nc1c(C)cccc1C.[I-].
What is the InChIKey of [[(2,6-dimethylanilino)-methylsulfanylmethylidene]amino]methylidene-dimethylazanium iodide?
The InChIKey is INMJDTDNLSUABM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3S.HI/c1-10-7-6-8-11(2)12(10)15-13(17-5)14-9-16(3)4;/h6-9H,1-5H3;1H.
What are the key properties of [[(2,6-dimethylanilino)-methylsulfanylmethylidene]amino]methylidene-dimethylazanium iodide?
[[(2,6-dimethylanilino)-methylsulfanylmethylidene]amino]methylidene-dimethylazanium iodide has a molecular weight of 377.30 g/mol, XLogP of -0.26, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2,6-dimethylanilino)-methylsulfanylmethylidene]amino]methylidene-dimethylazanium iodide is sourced from PubChem (CID 2768580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).