1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[2-(ethylsulfonylamino)ethyl]-2-methylguanidine;hydroiodide

C12H24IN5O3S — CID 109429656

IUPAC1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[2-(ethylsulfonylamino)ethyl]-2-methylguanidine;hydroiodide
SMILESCCS(=O)(=O)NCCN/C(=N\C)NCc1nc(C)c(C)o1.I
InChIInChI=1S/C12H23N5O3S.HI/c1-5-21(18,19)16-7-6-14-12(13-4)15-8-11-17-9(2)10(3)20-11;/h16H,5-8H2,1-4H3,(H2,13,14,15);1H
InChIKeyNLKWMXGCBMNGBL-UHFFFAOYSA-N
MW445.33 g/mol
LogP0.51
Rot. Bonds7

About 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[2-(ethylsulfonylamino)ethyl]-2-methylguanidine;hydroiodide

1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[2-(ethylsulfonylamino)ethyl]-2-methylguanidine;hydroiodide (PubChem CID 109429656) has the molecular formula C12H24IN5O3S and a molecular weight of 445.33 g/mol. Its IUPAC name is 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[2-(ethylsulfonylamino)ethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[2-(ethylsulfonylamino)ethyl]-2-methylguanidine;hydroiodide
PubChem CID109429656
Molecular FormulaC12H24IN5O3S
Molecular Weight445.33 g/mol
Exact Mass445.06
IUPAC Name1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[2-(ethylsulfonylamino)ethyl]-2-methylguanidine;hydroiodide
SMILESCCS(=O)(=O)NCCN/C(=N\C)NCc1nc(C)c(C)o1.I
InChIInChI=1S/C12H23N5O3S.HI/c1-5-21(18,19)16-7-6-14-12(13-4)15-8-11-17-9(2)10(3)20-11;/h16H,5-8H2,1-4H3,(H2,13,14,15);1H
InChIKeyNLKWMXGCBMNGBL-UHFFFAOYSA-N
XLogP0.51
TPSA108.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.33
LogP ≤ 50.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-propylguanidine
CID 111226767
N-[2-[[N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 109428440
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methylguanidine;hydroiodide
CID 109429612
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[2-[(2,5-dimethylthiophen-3-yl)sulfonylamino]ethyl]-2-methylguanidine
CID 109431625
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine
CID 111344983
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-(3-fluoropropyl)-2-methylguanidine
CID 109428279
ethyl 4-[[N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]butanoate;hydroiodide
CID 109429648
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[(2,3,4,5,6-pentamethylphenyl)methyl]guanidine;hydroiodide
CID 109429468
2-[[N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]-N-propylacetamide
CID 109429021
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[(2-ethylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111636685
4-chloro-N-[2-[[N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 109430726
1-[2-(benzenesulfonyl)ethyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine
CID 109430789

Frequently Asked Questions

What is the IUPAC name of 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[2-(ethylsulfonylamino)ethyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[2-(ethylsulfonylamino)ethyl]-2-methylguanidine;hydroiodide (CID 109429656) is 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[2-(ethylsulfonylamino)ethyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[2-(ethylsulfonylamino)ethyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[2-(ethylsulfonylamino)ethyl]-2-methylguanidine;hydroiodide is CCS(=O)(=O)NCCN/C(=N\C)NCc1nc(C)c(C)o1.I.
What is the InChIKey of 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[2-(ethylsulfonylamino)ethyl]-2-methylguanidine;hydroiodide?
The InChIKey is NLKWMXGCBMNGBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N5O3S.HI/c1-5-21(18,19)16-7-6-14-12(13-4)15-8-11-17-9(2)10(3)20-11;/h16H,5-8H2,1-4H3,(H2,13,14,15);1H.
What are the key properties of 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[2-(ethylsulfonylamino)ethyl]-2-methylguanidine;hydroiodide?
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[2-(ethylsulfonylamino)ethyl]-2-methylguanidine;hydroiodide has a molecular weight of 445.33 g/mol, XLogP of 0.51, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[2-(ethylsulfonylamino)ethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 109429656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).