2-amino-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylimino]acetic acid

C9H14N4O2S — CID 15595237

IUPAC2-amino-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylimino]acetic acid
SMILESCc1[nH]cnc1CSCC/N=C(\N)C(=O)O
InChIInChI=1S/C9H14N4O2S/c1-6-7(13-5-12-6)4-16-3-2-11-8(10)9(14)15/h5H,2-4H2,1H3,(H2,10,11)(H,12,13)(H,14,15)
InChIKeyNWYNBLNMIOBXJV-UHFFFAOYSA-N
MW242.30 g/mol
LogP0.39
Rot. Bonds5

About 2-amino-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylimino]acetic acid

2-amino-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylimino]acetic acid (PubChem CID 15595237) has the molecular formula C9H14N4O2S and a molecular weight of 242.30 g/mol. Its IUPAC name is 2-amino-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylimino]acetic acid.

Molecular Properties

Compound Name2-amino-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylimino]acetic acid
PubChem CID15595237
Molecular FormulaC9H14N4O2S
Molecular Weight242.30 g/mol
Exact Mass242.08
IUPAC Name2-amino-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylimino]acetic acid
SMILESCc1[nH]cnc1CSCC/N=C(\N)C(=O)O
InChIInChI=1S/C9H14N4O2S/c1-6-7(13-5-12-6)4-16-3-2-11-8(10)9(14)15/h5H,2-4H2,1H3,(H2,10,11)(H,12,13)(H,14,15)
InChIKeyNWYNBLNMIOBXJV-UHFFFAOYSA-N
XLogP0.39
TPSA104.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.30
LogP ≤ 50.39
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-amino-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylimino]acetic acid?
The IUPAC name of 2-amino-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylimino]acetic acid (CID 15595237) is 2-amino-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylimino]acetic acid.
What is the SMILES notation for 2-amino-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylimino]acetic acid?
The canonical SMILES for 2-amino-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylimino]acetic acid is Cc1[nH]cnc1CSCC/N=C(\N)C(=O)O.
What is the InChIKey of 2-amino-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylimino]acetic acid?
The InChIKey is NWYNBLNMIOBXJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O2S/c1-6-7(13-5-12-6)4-16-3-2-11-8(10)9(14)15/h5H,2-4H2,1H3,(H2,10,11)(H,12,13)(H,14,15).
What are the key properties of 2-amino-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylimino]acetic acid?
2-amino-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylimino]acetic acid has a molecular weight of 242.30 g/mol, XLogP of 0.39, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylimino]acetic acid is sourced from PubChem (CID 15595237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).