5-methyl-2-(thian-4-yl)-1H-imidazole-4-carboxylic acid

C10H14N2O2S — CID 115035700

IUPAC5-methyl-2-(thian-4-yl)-1H-imidazole-4-carboxylic acid
SMILESCc1[nH]c(C2CCSCC2)nc1C(=O)O
InChIInChI=1S/C10H14N2O2S/c1-6-8(10(13)14)12-9(11-6)7-2-4-15-5-3-7/h7H,2-5H2,1H3,(H,11,12)(H,13,14)
InChIKeyJXJZETZDAJMOET-UHFFFAOYSA-N
MW226.30 g/mol
LogP2.03
Rot. Bonds2

About 5-methyl-2-(thian-4-yl)-1H-imidazole-4-carboxylic acid

5-methyl-2-(thian-4-yl)-1H-imidazole-4-carboxylic acid (PubChem CID 115035700) has the molecular formula C10H14N2O2S and a molecular weight of 226.30 g/mol. Its IUPAC name is 5-methyl-2-(thian-4-yl)-1H-imidazole-4-carboxylic acid.

Molecular Properties

Compound Name5-methyl-2-(thian-4-yl)-1H-imidazole-4-carboxylic acid
PubChem CID115035700
Molecular FormulaC10H14N2O2S
Molecular Weight226.30 g/mol
Exact Mass226.08
IUPAC Name5-methyl-2-(thian-4-yl)-1H-imidazole-4-carboxylic acid
SMILESCc1[nH]c(C2CCSCC2)nc1C(=O)O
InChIInChI=1S/C10H14N2O2S/c1-6-8(10(13)14)12-9(11-6)7-2-4-15-5-3-7/h7H,2-5H2,1H3,(H,11,12)(H,13,14)
InChIKeyJXJZETZDAJMOET-UHFFFAOYSA-N
XLogP2.03
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 115020549
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ethyl 5-methyl-2-(1-methylsulfonylpiperidin-4-yl)-1H-imidazole-4-carboxylate
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2-iodo-5-methyl-1H-imidazole-4-carboxylic acid
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[4-(4,5-dimethyl-1H-imidazol-2-yl)piperidin-1-yl]-(4-methyl-1,2,5-oxadiazol-3-yl)methanone
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5-(thian-4-yl)-1H-imidazole-2-carboxylic acid
CID 115027951
2-[1-[(5-fluoro-2-methoxyphenyl)methyl]piperidin-3-yl]-5-methyl-1H-imidazole-4-carboxylic acid
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8-cyclopentyl-7H-purine-6-carboxylic acid
CID 170765661
5-(thian-4-yl)-1H-1,2,4-triazol-3-amine
CID 115016759
4-[(1R,6S)-8-(2-cyclopropyl-5-methyl-1H-imidazole-4-carbonyl)-3,8-diazabicyclo[4.2.0]octane-3-carbonyl]-5-methyl-1,3-dihydroimidazol-2-one
CID 166381511
3-amino-6-chloro-4-cyclopropyl-5-methylpyridine-2-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-(thian-4-yl)-1H-imidazole-4-carboxylic acid?
The IUPAC name of 5-methyl-2-(thian-4-yl)-1H-imidazole-4-carboxylic acid (CID 115035700) is 5-methyl-2-(thian-4-yl)-1H-imidazole-4-carboxylic acid.
What is the SMILES notation for 5-methyl-2-(thian-4-yl)-1H-imidazole-4-carboxylic acid?
The canonical SMILES for 5-methyl-2-(thian-4-yl)-1H-imidazole-4-carboxylic acid is Cc1[nH]c(C2CCSCC2)nc1C(=O)O.
What is the InChIKey of 5-methyl-2-(thian-4-yl)-1H-imidazole-4-carboxylic acid?
The InChIKey is JXJZETZDAJMOET-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O2S/c1-6-8(10(13)14)12-9(11-6)7-2-4-15-5-3-7/h7H,2-5H2,1H3,(H,11,12)(H,13,14).
What are the key properties of 5-methyl-2-(thian-4-yl)-1H-imidazole-4-carboxylic acid?
5-methyl-2-(thian-4-yl)-1H-imidazole-4-carboxylic acid has a molecular weight of 226.30 g/mol, XLogP of 2.03, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-(thian-4-yl)-1H-imidazole-4-carboxylic acid is sourced from PubChem (CID 115035700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).