5-amino-4-methylsulfanyl-1H-imidazole-2-carboxylic acid

C5H7N3O2S — CID 68816994

IUPAC5-amino-4-methylsulfanyl-1H-imidazole-2-carboxylic acid
SMILESCSc1nc(C(=O)O)[nH]c1N
InChIInChI=1S/C5H7N3O2S/c1-11-4-2(6)7-3(8-4)5(9)10/h6H2,1H3,(H,7,8)(H,9,10)
InChIKeyQDVQMDNIQVUOHU-UHFFFAOYSA-N
MW173.20 g/mol
LogP0.41
Rot. Bonds2

About 5-amino-4-methylsulfanyl-1H-imidazole-2-carboxylic acid

5-amino-4-methylsulfanyl-1H-imidazole-2-carboxylic acid (PubChem CID 68816994) has the molecular formula C5H7N3O2S and a molecular weight of 173.20 g/mol. Its IUPAC name is 5-amino-4-methylsulfanyl-1H-imidazole-2-carboxylic acid.

Molecular Properties

Compound Name5-amino-4-methylsulfanyl-1H-imidazole-2-carboxylic acid
PubChem CID68816994
Molecular FormulaC5H7N3O2S
Molecular Weight173.20 g/mol
Exact Mass173.03
IUPAC Name5-amino-4-methylsulfanyl-1H-imidazole-2-carboxylic acid
SMILESCSc1nc(C(=O)O)[nH]c1N
InChIInChI=1S/C5H7N3O2S/c1-11-4-2(6)7-3(8-4)5(9)10/h6H2,1H3,(H,7,8)(H,9,10)
InChIKeyQDVQMDNIQVUOHU-UHFFFAOYSA-N
XLogP0.41
TPSA92.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.20
LogP ≤ 50.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-amino-4-methylsulfanyl-1H-imidazole-2-carboxylic acid?
The IUPAC name of 5-amino-4-methylsulfanyl-1H-imidazole-2-carboxylic acid (CID 68816994) is 5-amino-4-methylsulfanyl-1H-imidazole-2-carboxylic acid.
What is the SMILES notation for 5-amino-4-methylsulfanyl-1H-imidazole-2-carboxylic acid?
The canonical SMILES for 5-amino-4-methylsulfanyl-1H-imidazole-2-carboxylic acid is CSc1nc(C(=O)O)[nH]c1N.
What is the InChIKey of 5-amino-4-methylsulfanyl-1H-imidazole-2-carboxylic acid?
The InChIKey is QDVQMDNIQVUOHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7N3O2S/c1-11-4-2(6)7-3(8-4)5(9)10/h6H2,1H3,(H,7,8)(H,9,10).
What are the key properties of 5-amino-4-methylsulfanyl-1H-imidazole-2-carboxylic acid?
5-amino-4-methylsulfanyl-1H-imidazole-2-carboxylic acid has a molecular weight of 173.20 g/mol, XLogP of 0.41, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-methylsulfanyl-1H-imidazole-2-carboxylic acid is sourced from PubChem (CID 68816994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).