4-[[4-(hydroxymethyl)-2-sulfanylidene-1H-imidazol-3-yl]methyl]piperidine-1-carboxylic acid

C11H17N3O3S — CID 18670925

IUPAC4-[[4-(hydroxymethyl)-2-sulfanylidene-1H-imidazol-3-yl]methyl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(Cn2c(CO)c[nH]c2=S)CC1
InChIInChI=1S/C11H17N3O3S/c15-7-9-5-12-10(18)14(9)6-8-1-3-13(4-2-8)11(16)17/h5,8,15H,1-4,6-7H2,(H,12,18)(H,16,17)
InChIKeyQLJRJZRCICOGPW-UHFFFAOYSA-N
MW271.34 g/mol
LogP1.43
Rot. Bonds3

About 4-[[4-(hydroxymethyl)-2-sulfanylidene-1H-imidazol-3-yl]methyl]piperidine-1-carboxylic acid

4-[[4-(hydroxymethyl)-2-sulfanylidene-1H-imidazol-3-yl]methyl]piperidine-1-carboxylic acid (PubChem CID 18670925) has the molecular formula C11H17N3O3S and a molecular weight of 271.34 g/mol. Its IUPAC name is 4-[[4-(hydroxymethyl)-2-sulfanylidene-1H-imidazol-3-yl]methyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[[4-(hydroxymethyl)-2-sulfanylidene-1H-imidazol-3-yl]methyl]piperidine-1-carboxylic acid
PubChem CID18670925
Molecular FormulaC11H17N3O3S
Molecular Weight271.34 g/mol
Exact Mass271.10
IUPAC Name4-[[4-(hydroxymethyl)-2-sulfanylidene-1H-imidazol-3-yl]methyl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(Cn2c(CO)c[nH]c2=S)CC1
InChIInChI=1S/C11H17N3O3S/c15-7-9-5-12-10(18)14(9)6-8-1-3-13(4-2-8)11(16)17/h5,8,15H,1-4,6-7H2,(H,12,18)(H,16,17)
InChIKeyQLJRJZRCICOGPW-UHFFFAOYSA-N
XLogP1.43
TPSA81.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 51.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(hydroxymethyl)-3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-1H-imidazole-2-thione
CID 66146981
4-(hydroxymethyl)-3-(3-propoxypropyl)-1H-imidazole-2-thione
CID 82946665
4-(hydroxymethyl)-3-(4,4,4-trifluorobutyl)-1H-imidazole-2-thione
CID 115522961
4-[(5-fluoro-2-oxo-3H-benzimidazol-1-yl)methyl]piperidine-1-carboxylic acid
CID 172832405
4-[(4-aminopyrazol-1-yl)methyl]piperidine-1-carboxylic acid
CID 174878314
4-[(cyclopropylmethylamino)methyl]piperidine-1-carboxylic acid
CID 22047936
4-[[(6-oxo-1H-pyridine-3-carbonyl)amino]methyl]piperidine-1-carboxylic acid
CID 90818078
4-(4-hydroxybut-2-ynyl)piperidine-1-carboxylic acid
CID 66935458
4-(2,3-dihydroxypropyl)piperidine-1-carboxylic acid
CID 68759598
4-[(2S)-2,3-dihydroxypropyl]piperidine-1-carboxylic acid
CID 156506776
4-[(4-tert-butylpyrazol-1-yl)methyl]piperidine-1-carboxylic acid
CID 146381080
4-(1H-imidazol-2-ylsulfanylmethyl)piperidine-1-carboxylic acid
CID 91439730

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(hydroxymethyl)-2-sulfanylidene-1H-imidazol-3-yl]methyl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[[4-(hydroxymethyl)-2-sulfanylidene-1H-imidazol-3-yl]methyl]piperidine-1-carboxylic acid (CID 18670925) is 4-[[4-(hydroxymethyl)-2-sulfanylidene-1H-imidazol-3-yl]methyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[[4-(hydroxymethyl)-2-sulfanylidene-1H-imidazol-3-yl]methyl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[[4-(hydroxymethyl)-2-sulfanylidene-1H-imidazol-3-yl]methyl]piperidine-1-carboxylic acid is O=C(O)N1CCC(Cn2c(CO)c[nH]c2=S)CC1.
What is the InChIKey of 4-[[4-(hydroxymethyl)-2-sulfanylidene-1H-imidazol-3-yl]methyl]piperidine-1-carboxylic acid?
The InChIKey is QLJRJZRCICOGPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O3S/c15-7-9-5-12-10(18)14(9)6-8-1-3-13(4-2-8)11(16)17/h5,8,15H,1-4,6-7H2,(H,12,18)(H,16,17).
What are the key properties of 4-[[4-(hydroxymethyl)-2-sulfanylidene-1H-imidazol-3-yl]methyl]piperidine-1-carboxylic acid?
4-[[4-(hydroxymethyl)-2-sulfanylidene-1H-imidazol-3-yl]methyl]piperidine-1-carboxylic acid has a molecular weight of 271.34 g/mol, XLogP of 1.43, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(hydroxymethyl)-2-sulfanylidene-1H-imidazol-3-yl]methyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 18670925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).