2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide

C17H25IN4OS — CID 111609863

IUPAC2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1cc(-c2ccccc2)on1)NCC(C)(C)SC.I
InChIInChI=1S/C17H24N4OS.HI/c1-17(2,23-4)12-20-16(18-3)19-11-14-10-15(22-21-14)13-8-6-5-7-9-13;/h5-10H,11-12H2,1-4H3,(H2,18,19,20);1H
InChIKeyZVNYUDDKXDXSJK-UHFFFAOYSA-N
MW460.39 g/mol
LogP3.77
Rot. Bonds6

About 2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide

2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide (PubChem CID 111609863) has the molecular formula C17H25IN4OS and a molecular weight of 460.39 g/mol. Its IUPAC name is 2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide
PubChem CID111609863
Molecular FormulaC17H25IN4OS
Molecular Weight460.39 g/mol
Exact Mass460.08
IUPAC Name2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1cc(-c2ccccc2)on1)NCC(C)(C)SC.I
InChIInChI=1S/C17H24N4OS.HI/c1-17(2,23-4)12-20-16(18-3)19-11-14-10-15(22-21-14)13-8-6-5-7-9-13;/h5-10H,11-12H2,1-4H3,(H2,18,19,20);1H
InChIKeyZVNYUDDKXDXSJK-UHFFFAOYSA-N
XLogP3.77
TPSA62.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.39
LogP ≤ 53.77
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-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine
CID 111609864
2-methyl-1-[(5-phenyl-1,2-oxazol-3-yl)methyl]-3-propylguanidine;hydroiodide
CID 111226744
2-methyl-1-[(5-phenyl-1,2-oxazol-3-yl)methyl]-3-(2-phenylsulfanylethyl)guanidine
CID 111372941
1-(2-ethoxyethyl)-2-methyl-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine
CID 111896563
2-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine
CID 111956077
2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide
CID 111525031
2-methyl-1-[(5-phenyl-1,2-oxazol-3-yl)methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111267725
2-methyl-1-[(5-phenyl-1,2-oxazol-3-yl)methyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111393871
1-[2-(2-chlorophenyl)ethyl]-2-methyl-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine
CID 111883063
1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine
CID 111247767
1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine
CID 111229663
2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide
CID 111277052

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide (CID 111609863) is 2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide is C/N=C(/NCc1cc(-c2ccccc2)on1)NCC(C)(C)SC.I.
What is the InChIKey of 2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide?
The InChIKey is ZVNYUDDKXDXSJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4OS.HI/c1-17(2,23-4)12-20-16(18-3)19-11-14-10-15(22-21-14)13-8-6-5-7-9-13;/h5-10H,11-12H2,1-4H3,(H2,18,19,20);1H.
What are the key properties of 2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide?
2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 460.39 g/mol, XLogP of 3.77, 6 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-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111609863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).