2-[(3-sulfanylidene-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl)methyl]butanoic acid;hydrochloride

C11H20ClN3O2S — CID 156904025

IUPAC2-[(3-sulfanylidene-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl)methyl]butanoic acid;hydrochloride
SMILESCCC(CN1CC2CNCCN2C1=S)C(=O)O.Cl
InChIInChI=1S/C11H19N3O2S.ClH/c1-2-8(10(15)16)6-13-7-9-5-12-3-4-14(9)11(13)17;/h8-9,12H,2-7H2,1H3,(H,15,16);1H
InChIKeyARUWKXCVIVPIPU-UHFFFAOYSA-N
MW293.82 g/mol
LogP0.39
Rot. Bonds4

About 2-[(3-sulfanylidene-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl)methyl]butanoic acid;hydrochloride

2-[(3-sulfanylidene-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl)methyl]butanoic acid;hydrochloride (PubChem CID 156904025) has the molecular formula C11H20ClN3O2S and a molecular weight of 293.82 g/mol. Its IUPAC name is 2-[(3-sulfanylidene-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl)methyl]butanoic acid;hydrochloride.

Molecular Properties

Compound Name2-[(3-sulfanylidene-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl)methyl]butanoic acid;hydrochloride
PubChem CID156904025
Molecular FormulaC11H20ClN3O2S
Molecular Weight293.82 g/mol
Exact Mass293.10
IUPAC Name2-[(3-sulfanylidene-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl)methyl]butanoic acid;hydrochloride
SMILESCCC(CN1CC2CNCCN2C1=S)C(=O)O.Cl
InChIInChI=1S/C11H19N3O2S.ClH/c1-2-8(10(15)16)6-13-7-9-5-12-3-4-14(9)11(13)17;/h8-9,12H,2-7H2,1H3,(H,15,16);1H
InChIKeyARUWKXCVIVPIPU-UHFFFAOYSA-N
XLogP0.39
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.82
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(8aS)-3-sulfanylidene-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]-2-methylpropanoic acid
CID 154953779
1-[[(8aS)-3-sulfanylidene-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]methyl]cyclopropane-1-carboxylic acid
CID 162342045
2-(2-methylpropyl)-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one;hydrochloride
CID 86811793
3-[(9aR)-6-sulfanylidene-2,3,4,8,9,9a-hexahydro-1H-pyrazino[1,2-c]pyrimidin-7-yl]-2,2-dimethylpropanoic acid
CID 162342047
2-pentyl-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
CID 79091777
2-(3-hydroxybutyl)-1,6,7,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-3,4-dione
CID 113399077
2-nonyl-1,6,7,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-3,4-dione
CID 80725764
2-[(4-ethylphenyl)methyl]-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
CID 79092227
2-ethyl-1-[(2R)-2-methylpiperazin-1-yl]butan-1-one
CID 82756442
2-benzyl-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
CID 54775508
2-(2-hydroxyethyl)-1,6,7,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-3,4-dione
CID 80732924
2-(3,4-dioxo-1,6,7,8,9,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl)-N-(3-methylbutan-2-yl)acetamide
CID 80725647

Frequently Asked Questions

What is the IUPAC name of 2-[(3-sulfanylidene-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl)methyl]butanoic acid;hydrochloride?
The IUPAC name of 2-[(3-sulfanylidene-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl)methyl]butanoic acid;hydrochloride (CID 156904025) is 2-[(3-sulfanylidene-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl)methyl]butanoic acid;hydrochloride.
What is the SMILES notation for 2-[(3-sulfanylidene-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl)methyl]butanoic acid;hydrochloride?
The canonical SMILES for 2-[(3-sulfanylidene-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl)methyl]butanoic acid;hydrochloride is CCC(CN1CC2CNCCN2C1=S)C(=O)O.Cl.
What is the InChIKey of 2-[(3-sulfanylidene-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl)methyl]butanoic acid;hydrochloride?
The InChIKey is ARUWKXCVIVPIPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O2S.ClH/c1-2-8(10(15)16)6-13-7-9-5-12-3-4-14(9)11(13)17;/h8-9,12H,2-7H2,1H3,(H,15,16);1H.
What are the key properties of 2-[(3-sulfanylidene-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl)methyl]butanoic acid;hydrochloride?
2-[(3-sulfanylidene-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl)methyl]butanoic acid;hydrochloride has a molecular weight of 293.82 g/mol, XLogP of 0.39, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-sulfanylidene-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl)methyl]butanoic acid;hydrochloride is sourced from PubChem (CID 156904025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).