2-[methyl-(N'-methylcarbamimidoyl)amino]ethanesulfonic acid

C5H13N3O3S — CID 174323416

IUPAC2-[methyl-(N'-methylcarbamimidoyl)amino]ethanesulfonic acid
SMILESC/N=C(\N)N(C)CCS(=O)(=O)O
InChIInChI=1S/C5H13N3O3S/c1-7-5(6)8(2)3-4-12(9,10)11/h3-4H2,1-2H3,(H2,6,7)(H,9,10,11)
InChIKeyRYTBQAYROBOSLH-UHFFFAOYSA-N
MW195.24 g/mol
LogP-1.25
Rot. Bonds3

About 2-[methyl-(N'-methylcarbamimidoyl)amino]ethanesulfonic acid

2-[methyl-(N'-methylcarbamimidoyl)amino]ethanesulfonic acid (PubChem CID 174323416) has the molecular formula C5H13N3O3S and a molecular weight of 195.24 g/mol. Its IUPAC name is 2-[methyl-(N'-methylcarbamimidoyl)amino]ethanesulfonic acid.

Molecular Properties

Compound Name2-[methyl-(N'-methylcarbamimidoyl)amino]ethanesulfonic acid
PubChem CID174323416
Molecular FormulaC5H13N3O3S
Molecular Weight195.24 g/mol
Exact Mass195.07
IUPAC Name2-[methyl-(N'-methylcarbamimidoyl)amino]ethanesulfonic acid
SMILESC/N=C(\N)N(C)CCS(=O)(=O)O
InChIInChI=1S/C5H13N3O3S/c1-7-5(6)8(2)3-4-12(9,10)11/h3-4H2,1-2H3,(H2,6,7)(H,9,10,11)
InChIKeyRYTBQAYROBOSLH-UHFFFAOYSA-N
XLogP-1.25
TPSA95.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.24
LogP ≤ 5-1.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1-(3-aminopropyl)-1,2-dimethylguanidine
CID 141013160
2-[carbonofluoridoyl(methyl)amino]ethanesulfonic acid
CID 130266372
1-ethyl-1,2-dimethylguanidine
CID 21191499
5-[methyl-(N'-methylcarbamimidoyl)amino]pentanoic acid
CID 89284302
1-ethyl-1,2-dimethylguanidine;methane
CID 158668223
2-[ethylsulfonyl(methyl)amino]ethanesulfonic acid
CID 175207479
sodium 2-[methyl(oxido)amino]ethanesulfonic acid
CID 175275747
hydroxy-[[methyl-(N'-methylcarbamimidoyl)amino]methyl]-oxophosphanium
CID 170217527
N,N-diethylethanamine;2-(dimethylamino)ethanesulfonic acid
CID 175940387
2-[3-aminopropyl(2-sulfoethyl)amino]ethanesulfonic acid
CID 174760174
3-[methyl-[methyl(3-sulfopropyl)carbamoyl]amino]propane-1-sulfonic acid
CID 58598637
2-ethyl-1,1-dimethylguanidine;sulfuric acid
CID 88796918

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-(N'-methylcarbamimidoyl)amino]ethanesulfonic acid?
The IUPAC name of 2-[methyl-(N'-methylcarbamimidoyl)amino]ethanesulfonic acid (CID 174323416) is 2-[methyl-(N'-methylcarbamimidoyl)amino]ethanesulfonic acid.
What is the SMILES notation for 2-[methyl-(N'-methylcarbamimidoyl)amino]ethanesulfonic acid?
The canonical SMILES for 2-[methyl-(N'-methylcarbamimidoyl)amino]ethanesulfonic acid is C/N=C(\N)N(C)CCS(=O)(=O)O.
What is the InChIKey of 2-[methyl-(N'-methylcarbamimidoyl)amino]ethanesulfonic acid?
The InChIKey is RYTBQAYROBOSLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H13N3O3S/c1-7-5(6)8(2)3-4-12(9,10)11/h3-4H2,1-2H3,(H2,6,7)(H,9,10,11).
What are the key properties of 2-[methyl-(N'-methylcarbamimidoyl)amino]ethanesulfonic acid?
2-[methyl-(N'-methylcarbamimidoyl)amino]ethanesulfonic acid has a molecular weight of 195.24 g/mol, XLogP of -1.25, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-(N'-methylcarbamimidoyl)amino]ethanesulfonic acid is sourced from PubChem (CID 174323416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).