methylsulfanyl 2-[carbamimidoyl(methyl)amino]acetate

C5H11N3O2S — CID 123444259

IUPACmethylsulfanyl 2-[carbamimidoyl(methyl)amino]acetate
SMILES[H]/N=C(\N)N(C)CC(=O)OSC
InChIInChI=1S/C5H11N3O2S/c1-8(5(6)7)3-4(9)10-11-2/h3H2,1-2H3,(H3,6,7)
InChIKeyGAUIHZUVFDCDHN-UHFFFAOYSA-N
MW177.23 g/mol
LogP-0.37
Rot. Bonds3

About methylsulfanyl 2-[carbamimidoyl(methyl)amino]acetate

methylsulfanyl 2-[carbamimidoyl(methyl)amino]acetate (PubChem CID 123444259) has the molecular formula C5H11N3O2S and a molecular weight of 177.23 g/mol. Its IUPAC name is methylsulfanyl 2-[carbamimidoyl(methyl)amino]acetate.

Molecular Properties

Compound Namemethylsulfanyl 2-[carbamimidoyl(methyl)amino]acetate
PubChem CID123444259
Molecular FormulaC5H11N3O2S
Molecular Weight177.23 g/mol
Exact Mass177.06
IUPAC Namemethylsulfanyl 2-[carbamimidoyl(methyl)amino]acetate
SMILES[H]/N=C(\N)N(C)CC(=O)OSC
InChIInChI=1S/C5H11N3O2S/c1-8(5(6)7)3-4(9)10-11-2/h3H2,1-2H3,(H3,6,7)
InChIKeyGAUIHZUVFDCDHN-UHFFFAOYSA-N
XLogP-0.37
TPSA79.41 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.23
LogP ≤ 5-0.37
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': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-amino-3-[2-[carbamimidoyl(methyl)amino]acetyl]oxypropyl] 2-[carbamimidoyl(methyl)amino]acetate
CID 168759070
[2-[carbamimidoyl(methyl)amino]acetyl]oxyphosphonamidic acid
CID 130231779
3-methylbutyl 2-[carbamimidoyl(methyl)amino]acetate
CID 163374484
disodium;hydride;phosphono 2-[carbamimidoyl(methyl)amino]acetate
CID 174547167
2-[carbamimidoyl(methyl)amino]acetic acid;chromium
CID 174525318
ethane;1-methyl-1-(2-oxopropyl)guanidine
CID 143126704
2-[carbamimidoyl(methyl)amino]acetic acid;carbonic acid
CID 87214776
bis((E)-but-2-enedioic acid);tris(ethyl 2-[carbamimidoyl(methyl)amino]acetate)
CID 158592971
sodium;hydride;phosphono 2-[carbamimidoyl(methyl)amino]acetate;dihydrate
CID 174834558
sodium;hydride;phosphono 2-[carbamimidoyl(methyl)amino]acetate;hexahydrate
CID 174834401
potassium;2-[carbamimidoyl(methyl)amino]acetic acid;hydride
CID 173111942
[2-[carbamimidoyl(methyl)amino]acetyl]oxy-ethenylphosphinic acid
CID 175025141

Frequently Asked Questions

What is the IUPAC name of methylsulfanyl 2-[carbamimidoyl(methyl)amino]acetate?
The IUPAC name of methylsulfanyl 2-[carbamimidoyl(methyl)amino]acetate (CID 123444259) is methylsulfanyl 2-[carbamimidoyl(methyl)amino]acetate.
What is the SMILES notation for methylsulfanyl 2-[carbamimidoyl(methyl)amino]acetate?
The canonical SMILES for methylsulfanyl 2-[carbamimidoyl(methyl)amino]acetate is [H]/N=C(\N)N(C)CC(=O)OSC.
What is the InChIKey of methylsulfanyl 2-[carbamimidoyl(methyl)amino]acetate?
The InChIKey is GAUIHZUVFDCDHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11N3O2S/c1-8(5(6)7)3-4(9)10-11-2/h3H2,1-2H3,(H3,6,7).
What are the key properties of methylsulfanyl 2-[carbamimidoyl(methyl)amino]acetate?
methylsulfanyl 2-[carbamimidoyl(methyl)amino]acetate has a molecular weight of 177.23 g/mol, XLogP of -0.37, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methylsulfanyl 2-[carbamimidoyl(methyl)amino]acetate is sourced from PubChem (CID 123444259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).