3-(3-hydroxy-2-methylpropyl)sulfanylpyrazine-2-carboximidamide

C9H14N4OS — CID 66105152

IUPAC3-(3-hydroxy-2-methylpropyl)sulfanylpyrazine-2-carboximidamide
SMILES[H]/N=C(\N)c1nccnc1SCC(C)CO
InChIInChI=1S/C9H14N4OS/c1-6(4-14)5-15-9-7(8(10)11)12-2-3-13-9/h2-3,6,14H,4-5H2,1H3,(H3,10,11)
InChIKeyWVLKLKMMSSNZAO-UHFFFAOYSA-N
MW226.31 g/mol
LogP0.48
Rot. Bonds5

About 3-(3-hydroxy-2-methylpropyl)sulfanylpyrazine-2-carboximidamide

3-(3-hydroxy-2-methylpropyl)sulfanylpyrazine-2-carboximidamide (PubChem CID 66105152) has the molecular formula C9H14N4OS and a molecular weight of 226.31 g/mol. Its IUPAC name is 3-(3-hydroxy-2-methylpropyl)sulfanylpyrazine-2-carboximidamide.

Molecular Properties

Compound Name3-(3-hydroxy-2-methylpropyl)sulfanylpyrazine-2-carboximidamide
PubChem CID66105152
Molecular FormulaC9H14N4OS
Molecular Weight226.31 g/mol
Exact Mass226.09
IUPAC Name3-(3-hydroxy-2-methylpropyl)sulfanylpyrazine-2-carboximidamide
SMILES[H]/N=C(\N)c1nccnc1SCC(C)CO
InChIInChI=1S/C9H14N4OS/c1-6(4-14)5-15-9-7(8(10)11)12-2-3-13-9/h2-3,6,14H,4-5H2,1H3,(H3,10,11)
InChIKeyWVLKLKMMSSNZAO-UHFFFAOYSA-N
XLogP0.48
TPSA95.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.31
LogP ≤ 50.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxy-2-methylpropyl)sulfanylpyrazine-2-carboximidamide?
The IUPAC name of 3-(3-hydroxy-2-methylpropyl)sulfanylpyrazine-2-carboximidamide (CID 66105152) is 3-(3-hydroxy-2-methylpropyl)sulfanylpyrazine-2-carboximidamide.
What is the SMILES notation for 3-(3-hydroxy-2-methylpropyl)sulfanylpyrazine-2-carboximidamide?
The canonical SMILES for 3-(3-hydroxy-2-methylpropyl)sulfanylpyrazine-2-carboximidamide is [H]/N=C(\N)c1nccnc1SCC(C)CO.
What is the InChIKey of 3-(3-hydroxy-2-methylpropyl)sulfanylpyrazine-2-carboximidamide?
The InChIKey is WVLKLKMMSSNZAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4OS/c1-6(4-14)5-15-9-7(8(10)11)12-2-3-13-9/h2-3,6,14H,4-5H2,1H3,(H3,10,11).
What are the key properties of 3-(3-hydroxy-2-methylpropyl)sulfanylpyrazine-2-carboximidamide?
3-(3-hydroxy-2-methylpropyl)sulfanylpyrazine-2-carboximidamide has a molecular weight of 226.31 g/mol, XLogP of 0.48, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxy-2-methylpropyl)sulfanylpyrazine-2-carboximidamide is sourced from PubChem (CID 66105152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).