4-[(3-methylsulfanylcyclohexyl)carbamoyl]-1H-imidazole-5-carboxylic acid

C12H17N3O3S — CID 114122595

IUPAC4-[(3-methylsulfanylcyclohexyl)carbamoyl]-1H-imidazole-5-carboxylic acid
SMILESCSC1CCCC(NC(=O)c2nc[nH]c2C(=O)O)C1
InChIInChI=1S/C12H17N3O3S/c1-19-8-4-2-3-7(5-8)15-11(16)9-10(12(17)18)14-6-13-9/h6-8H,2-5H2,1H3,(H,13,14)(H,15,16)(H,17,18)
InChIKeyRZOHNOIYMPGHLP-UHFFFAOYSA-N
MW283.35 g/mol
LogP1.51
Rot. Bonds4

About 4-[(3-methylsulfanylcyclohexyl)carbamoyl]-1H-imidazole-5-carboxylic acid

4-[(3-methylsulfanylcyclohexyl)carbamoyl]-1H-imidazole-5-carboxylic acid (PubChem CID 114122595) has the molecular formula C12H17N3O3S and a molecular weight of 283.35 g/mol. Its IUPAC name is 4-[(3-methylsulfanylcyclohexyl)carbamoyl]-1H-imidazole-5-carboxylic acid.

Molecular Properties

Compound Name4-[(3-methylsulfanylcyclohexyl)carbamoyl]-1H-imidazole-5-carboxylic acid
PubChem CID114122595
Molecular FormulaC12H17N3O3S
Molecular Weight283.35 g/mol
Exact Mass283.10
IUPAC Name4-[(3-methylsulfanylcyclohexyl)carbamoyl]-1H-imidazole-5-carboxylic acid
SMILESCSC1CCCC(NC(=O)c2nc[nH]c2C(=O)O)C1
InChIInChI=1S/C12H17N3O3S/c1-19-8-4-2-3-7(5-8)15-11(16)9-10(12(17)18)14-6-13-9/h6-8H,2-5H2,1H3,(H,13,14)(H,15,16)(H,17,18)
InChIKeyRZOHNOIYMPGHLP-UHFFFAOYSA-N
XLogP1.51
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[(1R,2R)-2-hydroxycyclohexyl]carbamoyl]-1H-imidazole-5-carboxylic acid
CID 107214863
4-[[2-(hydroxymethyl)cyclopentyl]carbamoyl]-1H-imidazole-5-carboxylic acid
CID 106359274
4-acetyl-N-[(1S,3R)-3-methylsulfanylcyclohexyl]-1H-pyrrole-2-carboxamide
CID 97317265
4-(3-cyclohexylsulfanylpropylcarbamoyl)-1H-imidazole-5-carboxylic acid
CID 74232219
4-[(2,2-diethyloxan-4-yl)carbamoyl]-1H-imidazole-5-carboxylic acid
CID 83035205
6-amino-N-(3-methylsulfanylcyclohexyl)pyridine-2-carboxamide;hydrochloride
CID 119999169
4-amino-1-methyl-N-(3-methylsulfanylcyclohexyl)pyrazole-5-carboxamide
CID 114122196
2-[2-[(3-methylsulfanylcyclohexyl)amino]-2-oxoethyl]sulfanylacetic acid
CID 104588508
N-[(1S,3S)-3-methylsulfanylcyclohexyl]-2-oxo-1,3-dihydrobenzimidazole-5-carboxamide
CID 95770973
4-bromo-N-(3-methylsulfanylcyclohexyl)-1-propan-2-ylpyrrole-2-carboxamide
CID 103707546
N-[(1R,3R)-3-methylsulfanylcyclohexyl]-3-oxocyclobutane-1-carboxamide
CID 97251565
2-anilino-N-(3-methylsulfanylcyclohexyl)acetamide
CID 103723452

Frequently Asked Questions

What is the IUPAC name of 4-[(3-methylsulfanylcyclohexyl)carbamoyl]-1H-imidazole-5-carboxylic acid?
The IUPAC name of 4-[(3-methylsulfanylcyclohexyl)carbamoyl]-1H-imidazole-5-carboxylic acid (CID 114122595) is 4-[(3-methylsulfanylcyclohexyl)carbamoyl]-1H-imidazole-5-carboxylic acid.
What is the SMILES notation for 4-[(3-methylsulfanylcyclohexyl)carbamoyl]-1H-imidazole-5-carboxylic acid?
The canonical SMILES for 4-[(3-methylsulfanylcyclohexyl)carbamoyl]-1H-imidazole-5-carboxylic acid is CSC1CCCC(NC(=O)c2nc[nH]c2C(=O)O)C1.
What is the InChIKey of 4-[(3-methylsulfanylcyclohexyl)carbamoyl]-1H-imidazole-5-carboxylic acid?
The InChIKey is RZOHNOIYMPGHLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3S/c1-19-8-4-2-3-7(5-8)15-11(16)9-10(12(17)18)14-6-13-9/h6-8H,2-5H2,1H3,(H,13,14)(H,15,16)(H,17,18).
What are the key properties of 4-[(3-methylsulfanylcyclohexyl)carbamoyl]-1H-imidazole-5-carboxylic acid?
4-[(3-methylsulfanylcyclohexyl)carbamoyl]-1H-imidazole-5-carboxylic acid has a molecular weight of 283.35 g/mol, XLogP of 1.51, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methylsulfanylcyclohexyl)carbamoyl]-1H-imidazole-5-carboxylic acid is sourced from PubChem (CID 114122595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).