2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[(2-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide

C16H29IN4OS — CID 111611373

IUPAC2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[(2-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide
SMILESCCCOc1ncccc1CN/C(=N/C)NCC(C)(C)SC.I
InChIInChI=1S/C16H28N4OS.HI/c1-6-10-21-14-13(8-7-9-18-14)11-19-15(17-4)20-12-16(2,3)22-5;/h7-9H,6,10-12H2,1-5H3,(H2,17,19,20);1H
InChIKeyXUMNZXQEDMCBQG-UHFFFAOYSA-N
MW452.41 g/mol
LogP3.30
Rot. Bonds8

About 2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[(2-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide

2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[(2-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide (PubChem CID 111611373) has the molecular formula C16H29IN4OS and a molecular weight of 452.41 g/mol. Its IUPAC name is 2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[(2-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[(2-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide
PubChem CID111611373
Molecular FormulaC16H29IN4OS
Molecular Weight452.41 g/mol
Exact Mass452.11
IUPAC Name2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[(2-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide
SMILESCCCOc1ncccc1CN/C(=N/C)NCC(C)(C)SC.I
InChIInChI=1S/C16H28N4OS.HI/c1-6-10-21-14-13(8-7-9-18-14)11-19-15(17-4)20-12-16(2,3)22-5;/h7-9H,6,10-12H2,1-5H3,(H2,17,19,20);1H
InChIKeyXUMNZXQEDMCBQG-UHFFFAOYSA-N
XLogP3.30
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.41
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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Related Compounds

2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine
CID 111611550
1-benzyl-2-methyl-3-[(2-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 110952639
2-methyl-1-[(2-propoxy-3-pyridinyl)methyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110968263
2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[[2-(propoxymethyl)phenyl]methyl]guanidine
CID 111609378
2-methyl-1-[(2-propoxy-3-pyridinyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109472870
2-methyl-1-(2-methyl-2-morpholin-4-ylpropyl)-3-[(2-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111315747
1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-[(2-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111710896
2-methyl-1-propan-2-yl-3-[(2-propoxy-3-pyridinyl)methyl]guanidine
CID 111125546
1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-[(2-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111957670
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[(2-propoxy-3-pyridinyl)methyl]guanidine
CID 111595009
1-[(2-butoxy-3-pyridinyl)methyl]-3-butyl-2-methylguanidine
CID 111150836
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[(2-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 109430278

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[(2-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[(2-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide (CID 111611373) is 2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[(2-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[(2-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[(2-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide is CCCOc1ncccc1CN/C(=N/C)NCC(C)(C)SC.I.
What is the InChIKey of 2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[(2-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide?
The InChIKey is XUMNZXQEDMCBQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4OS.HI/c1-6-10-21-14-13(8-7-9-18-14)11-19-15(17-4)20-12-16(2,3)22-5;/h7-9H,6,10-12H2,1-5H3,(H2,17,19,20);1H.
What are the key properties of 2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[(2-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide?
2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[(2-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide has a molecular weight of 452.41 g/mol, XLogP of 3.30, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[(2-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111611373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).