2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-2-methyliminoacetic acid;hydrochloride

C10H17ClN4O2S — CID 70512922

IUPAC2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-2-methyliminoacetic acid;hydrochloride
SMILESC/N=C(/NCCSCc1nc[nH]c1C)C(=O)O.Cl
InChIInChI=1S/C10H16N4O2S.ClH/c1-7-8(14-6-13-7)5-17-4-3-12-9(11-2)10(15)16;/h6H,3-5H2,1-2H3,(H,11,12)(H,13,14)(H,15,16);1H
InChIKeyLGHXLYOZKCMYHZ-UHFFFAOYSA-N
MW292.79 g/mol
LogP1.08
Rot. Bonds5

About 2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-2-methyliminoacetic acid;hydrochloride

2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-2-methyliminoacetic acid;hydrochloride (PubChem CID 70512922) has the molecular formula C10H17ClN4O2S and a molecular weight of 292.79 g/mol. Its IUPAC name is 2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-2-methyliminoacetic acid;hydrochloride.

Molecular Properties

Compound Name2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-2-methyliminoacetic acid;hydrochloride
PubChem CID70512922
Molecular FormulaC10H17ClN4O2S
Molecular Weight292.79 g/mol
Exact Mass292.08
IUPAC Name2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-2-methyliminoacetic acid;hydrochloride
SMILESC/N=C(/NCCSCc1nc[nH]c1C)C(=O)O.Cl
InChIInChI=1S/C10H16N4O2S.ClH/c1-7-8(14-6-13-7)5-17-4-3-12-9(11-2)10(15)16;/h6H,3-5H2,1-2H3,(H,11,12)(H,13,14)(H,15,16);1H
InChIKeyLGHXLYOZKCMYHZ-UHFFFAOYSA-N
XLogP1.08
TPSA90.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.79
LogP ≤ 51.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imidazole_B(2)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-2-methyliminoacetic acid;hydrochloride?
The IUPAC name of 2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-2-methyliminoacetic acid;hydrochloride (CID 70512922) is 2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-2-methyliminoacetic acid;hydrochloride.
What is the SMILES notation for 2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-2-methyliminoacetic acid;hydrochloride?
The canonical SMILES for 2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-2-methyliminoacetic acid;hydrochloride is C/N=C(/NCCSCc1nc[nH]c1C)C(=O)O.Cl.
What is the InChIKey of 2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-2-methyliminoacetic acid;hydrochloride?
The InChIKey is LGHXLYOZKCMYHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4O2S.ClH/c1-7-8(14-6-13-7)5-17-4-3-12-9(11-2)10(15)16;/h6H,3-5H2,1-2H3,(H,11,12)(H,13,14)(H,15,16);1H.
What are the key properties of 2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-2-methyliminoacetic acid;hydrochloride?
2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-2-methyliminoacetic acid;hydrochloride has a molecular weight of 292.79 g/mol, XLogP of 1.08, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-2-methyliminoacetic acid;hydrochloride is sourced from PubChem (CID 70512922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).