1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-methyl-3-(2-methylsulfonylethyl)guanidine;hydroiodide

C11H21IN4O3S — CID 119151628

IUPAC1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-methyl-3-(2-methylsulfonylethyl)guanidine;hydroiodide
SMILESC/N=C(\NCCS(C)(=O)=O)NCc1c(C)noc1C.I
InChIInChI=1S/C11H20N4O3S.HI/c1-8-10(9(2)18-15-8)7-14-11(12-3)13-5-6-19(4,16)17;/h5-7H2,1-4H3,(H2,12,13,14);1H
InChIKeyCIVNTJSGKUTAQD-UHFFFAOYSA-N
MW416.29 g/mol
LogP0.62
Rot. Bonds5

About 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-methyl-3-(2-methylsulfonylethyl)guanidine;hydroiodide

1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-methyl-3-(2-methylsulfonylethyl)guanidine;hydroiodide (PubChem CID 119151628) has the molecular formula C11H21IN4O3S and a molecular weight of 416.29 g/mol. Its IUPAC name is 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-methyl-3-(2-methylsulfonylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-methyl-3-(2-methylsulfonylethyl)guanidine;hydroiodide
PubChem CID119151628
Molecular FormulaC11H21IN4O3S
Molecular Weight416.29 g/mol
Exact Mass416.04
IUPAC Name1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-methyl-3-(2-methylsulfonylethyl)guanidine;hydroiodide
SMILESC/N=C(\NCCS(C)(=O)=O)NCc1c(C)noc1C.I
InChIInChI=1S/C11H20N4O3S.HI/c1-8-10(9(2)18-15-8)7-14-11(12-3)13-5-6-19(4,16)17;/h5-7H2,1-4H3,(H2,12,13,14);1H
InChIKeyCIVNTJSGKUTAQD-UHFFFAOYSA-N
XLogP0.62
TPSA96.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.29
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-methylsulfonylethanamine
CID 60920492
1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-methylguanidine;hydroiodide
CID 119163268
1-(cyclopropylmethyl)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-methylguanidine;hydroiodide
CID 119149389
1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111763506
1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine
CID 109431681
1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111763696
2-methyl-1-(2-methylsulfonylethyl)-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111893752
2-methyl-1-(2-methylsulfonylethyl)-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111675400
1-[(2,4-dichlorophenyl)methyl]-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-methylguanidine
CID 119130614
1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-methyl-3-(oxolan-3-ylmethyl)guanidine
CID 119150985
N-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-3-methylsulfonylpropanamide
CID 131925760
2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-(2-methylsulfonylethyl)guanidine
CID 111590257

Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-methyl-3-(2-methylsulfonylethyl)guanidine;hydroiodide?
The IUPAC name of 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-methyl-3-(2-methylsulfonylethyl)guanidine;hydroiodide (CID 119151628) is 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-methyl-3-(2-methylsulfonylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-methyl-3-(2-methylsulfonylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-methyl-3-(2-methylsulfonylethyl)guanidine;hydroiodide is C/N=C(\NCCS(C)(=O)=O)NCc1c(C)noc1C.I.
What is the InChIKey of 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-methyl-3-(2-methylsulfonylethyl)guanidine;hydroiodide?
The InChIKey is CIVNTJSGKUTAQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4O3S.HI/c1-8-10(9(2)18-15-8)7-14-11(12-3)13-5-6-19(4,16)17;/h5-7H2,1-4H3,(H2,12,13,14);1H.
What are the key properties of 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-methyl-3-(2-methylsulfonylethyl)guanidine;hydroiodide?
1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-methyl-3-(2-methylsulfonylethyl)guanidine;hydroiodide has a molecular weight of 416.29 g/mol, XLogP of 0.62, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-methyl-3-(2-methylsulfonylethyl)guanidine;hydroiodide is sourced from PubChem (CID 119151628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).