4-(3-cyclohexylsulfanylpropylcarbamoyl)-1H-imidazole-5-carboxylic acid

C14H21N3O3S — CID 74232219

IUPAC4-(3-cyclohexylsulfanylpropylcarbamoyl)-1H-imidazole-5-carboxylic acid
SMILESO=C(NCCCSC1CCCCC1)c1nc[nH]c1C(=O)O
InChIInChI=1S/C14H21N3O3S/c18-13(11-12(14(19)20)17-9-16-11)15-7-4-8-21-10-5-2-1-3-6-10/h9-10H,1-8H2,(H,15,18)(H,16,17)(H,19,20)
InChIKeyLCHPWAFAHUFIDC-UHFFFAOYSA-N
MW311.41 g/mol
LogP2.29
Rot. Bonds7

About 4-(3-cyclohexylsulfanylpropylcarbamoyl)-1H-imidazole-5-carboxylic acid

4-(3-cyclohexylsulfanylpropylcarbamoyl)-1H-imidazole-5-carboxylic acid (PubChem CID 74232219) has the molecular formula C14H21N3O3S and a molecular weight of 311.41 g/mol. Its IUPAC name is 4-(3-cyclohexylsulfanylpropylcarbamoyl)-1H-imidazole-5-carboxylic acid.

Molecular Properties

Compound Name4-(3-cyclohexylsulfanylpropylcarbamoyl)-1H-imidazole-5-carboxylic acid
PubChem CID74232219
Molecular FormulaC14H21N3O3S
Molecular Weight311.41 g/mol
Exact Mass311.13
IUPAC Name4-(3-cyclohexylsulfanylpropylcarbamoyl)-1H-imidazole-5-carboxylic acid
SMILESO=C(NCCCSC1CCCCC1)c1nc[nH]c1C(=O)O
InChIInChI=1S/C14H21N3O3S/c18-13(11-12(14(19)20)17-9-16-11)15-7-4-8-21-10-5-2-1-3-6-10/h9-10H,1-8H2,(H,15,18)(H,16,17)(H,19,20)
InChIKeyLCHPWAFAHUFIDC-UHFFFAOYSA-N
XLogP2.29
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[(3-methylsulfanylcyclohexyl)carbamoyl]-1H-imidazole-5-carboxylic acid
CID 114122595
4-[[(1R,2R)-2-hydroxycyclohexyl]carbamoyl]-1H-imidazole-5-carboxylic acid
CID 107214863
4-(3-pyrazol-1-ylpropylcarbamoyl)-1H-imidazole-5-carboxylic acid
CID 113412435
5-N-(cyclohexylmethyl)-4-N-cyclopropyl-1H-imidazole-4,5-dicarboxamide
CID 46264337
4-(thiolan-3-ylmethylcarbamoyl)-1H-imidazole-5-carboxylic acid
CID 107295054
N-(3-cyclohexylsulfanylpropyl)-4-[[[(4-fluorophenyl)-dihydroxymethyl]amino]methyl]benzamide
CID 90126062
4-(1,2,4-oxadiazol-3-ylmethylcarbamoyl)-1H-imidazole-5-carboxylic acid
CID 106394629
N-(3-cyclohexylsulfanylpropyl)-1-methylpiperidine-4-carboxamide
CID 99970726
4-[(1-methylsulfonylpiperidin-3-yl)methylcarbamoyl]-1H-imidazole-5-carboxylic acid
CID 77078744
1-[[4-(aminomethyl)phenyl]methyl]-3-(3-cyclohexylsulfanylpropyl)urea
CID 131944629
N-(3-cyclohexylsulfanylpropyl)-1-pyridin-2-ylpiperidine-3-carboxamide
CID 72902609
1-(3-cyclohexylsulfanylpropyl)-3-(1,3-dimethylpyrazol-4-yl)urea
CID 74249616

Frequently Asked Questions

What is the IUPAC name of 4-(3-cyclohexylsulfanylpropylcarbamoyl)-1H-imidazole-5-carboxylic acid?
The IUPAC name of 4-(3-cyclohexylsulfanylpropylcarbamoyl)-1H-imidazole-5-carboxylic acid (CID 74232219) is 4-(3-cyclohexylsulfanylpropylcarbamoyl)-1H-imidazole-5-carboxylic acid.
What is the SMILES notation for 4-(3-cyclohexylsulfanylpropylcarbamoyl)-1H-imidazole-5-carboxylic acid?
The canonical SMILES for 4-(3-cyclohexylsulfanylpropylcarbamoyl)-1H-imidazole-5-carboxylic acid is O=C(NCCCSC1CCCCC1)c1nc[nH]c1C(=O)O.
What is the InChIKey of 4-(3-cyclohexylsulfanylpropylcarbamoyl)-1H-imidazole-5-carboxylic acid?
The InChIKey is LCHPWAFAHUFIDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3S/c18-13(11-12(14(19)20)17-9-16-11)15-7-4-8-21-10-5-2-1-3-6-10/h9-10H,1-8H2,(H,15,18)(H,16,17)(H,19,20).
What are the key properties of 4-(3-cyclohexylsulfanylpropylcarbamoyl)-1H-imidazole-5-carboxylic acid?
4-(3-cyclohexylsulfanylpropylcarbamoyl)-1H-imidazole-5-carboxylic acid has a molecular weight of 311.41 g/mol, XLogP of 2.29, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-cyclohexylsulfanylpropylcarbamoyl)-1H-imidazole-5-carboxylic acid is sourced from PubChem (CID 74232219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).