2-methyl-1-(2-methylsulfanylethyl)-3-[(4-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide

C15H26IN3OS — CID 111346130

IUPAC2-methyl-1-(2-methylsulfanylethyl)-3-[(4-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCSC)NCc1ccc(OC(C)C)cc1.I
InChIInChI=1S/C15H25N3OS.HI/c1-12(2)19-14-7-5-13(6-8-14)11-18-15(16-3)17-9-10-20-4;/h5-8,12H,9-11H2,1-4H3,(H2,16,17,18);1H
InChIKeyDIMHYNVAMBVLCK-UHFFFAOYSA-N
MW423.36 g/mol
LogP3.12
Rot. Bonds7

About 2-methyl-1-(2-methylsulfanylethyl)-3-[(4-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide

2-methyl-1-(2-methylsulfanylethyl)-3-[(4-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide (PubChem CID 111346130) has the molecular formula C15H26IN3OS and a molecular weight of 423.36 g/mol. Its IUPAC name is 2-methyl-1-(2-methylsulfanylethyl)-3-[(4-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-(2-methylsulfanylethyl)-3-[(4-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide
PubChem CID111346130
Molecular FormulaC15H26IN3OS
Molecular Weight423.36 g/mol
Exact Mass423.08
IUPAC Name2-methyl-1-(2-methylsulfanylethyl)-3-[(4-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCSC)NCc1ccc(OC(C)C)cc1.I
InChIInChI=1S/C15H25N3OS.HI/c1-12(2)19-14-7-5-13(6-8-14)11-18-15(16-3)17-9-10-20-4;/h5-8,12H,9-11H2,1-4H3,(H2,16,17,18);1H
InChIKeyDIMHYNVAMBVLCK-UHFFFAOYSA-N
XLogP3.12
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.36
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

1-benzyl-2-methyl-3-[(4-propan-2-yloxyphenyl)methyl]guanidine
CID 110954948
2-methyl-1-(2-methylsulfanylethyl)-3-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine
CID 111343707
2-methyl-1-(2-methylsulfanylethyl)-3-[[4-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111344812
1-(3-butoxypropyl)-2-methyl-3-[(4-propan-2-yloxyphenyl)methyl]guanidine
CID 111238965
1-[(4-chlorophenyl)methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine
CID 111131350
1-(4-ethoxybutyl)-2-methyl-3-[(4-propan-2-yloxyphenyl)methyl]guanidine
CID 111943883
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[(4-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide
CID 111213322
1-[(6-methoxynaphthalen-2-yl)methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine
CID 111345117
1-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine
CID 111345421
1-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine
CID 111345179
2-methyl-1-(2-methylsulfanylethyl)-3-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111344324
1-[(3-methoxyphenyl)methyl]-2-methyl-3-[(4-propan-2-yloxyphenyl)methyl]guanidine
CID 111249337

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2-methylsulfanylethyl)-3-[(4-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-(2-methylsulfanylethyl)-3-[(4-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide (CID 111346130) is 2-methyl-1-(2-methylsulfanylethyl)-3-[(4-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-(2-methylsulfanylethyl)-3-[(4-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-(2-methylsulfanylethyl)-3-[(4-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide is C/N=C(\NCCSC)NCc1ccc(OC(C)C)cc1.I.
What is the InChIKey of 2-methyl-1-(2-methylsulfanylethyl)-3-[(4-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide?
The InChIKey is DIMHYNVAMBVLCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3OS.HI/c1-12(2)19-14-7-5-13(6-8-14)11-18-15(16-3)17-9-10-20-4;/h5-8,12H,9-11H2,1-4H3,(H2,16,17,18);1H.
What are the key properties of 2-methyl-1-(2-methylsulfanylethyl)-3-[(4-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide?
2-methyl-1-(2-methylsulfanylethyl)-3-[(4-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide has a molecular weight of 423.36 g/mol, XLogP of 3.12, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2-methylsulfanylethyl)-3-[(4-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111346130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).