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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Related Compounds

4,6-dioxo-(4,6-13C2,1,3,5-15N3)1H-1,3,5-triazine-2-carboxylic acid
CID 46782654
4,5-dimethyl-1H-imidazole-2-carboxylic acid
CID 14474276
sodium 4,6-dioxo-1H-1,3,5-triazine-2-carboxylic acid
CID 54598356
4-methylsulfanyl-2-propyl-1H-imidazole-5-carboxylic acid
CID 18973592
4,5-dicyano-1H-imidazole-2-carboxylic acid
CID 68756293
4-bromo-5-propan-2-yl-1H-imidazole-2-carboxylic acid
CID 82378027
6-methyl-1H-imidazo[4,5-b]pyridine-2-carboxylic acid
CID 130958723
2-[(5-amino-2-methyl-1H-imidazol-4-yl)sulfanyl]acetamide
CID 23064488
ethyl 5-ethyl-4-iodo-1H-imidazole-2-carboxylate;ethyl 5-ethyl-4-methylsulfanyl-1H-imidazole-2-carboxylate
CID 158506295
5-amino-3-methylsulfanyl-1,2,4-triazine-6-carboxylic acid
CID 23446130
7H-imidazo[4,5-e]tetrazine-6-carboxylic acid
CID 118429115
3-[(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)amino]-2-methylpropanoic acid
CID 62676218

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).