2-methyl-2-(propylamino)-5-pyrazin-2-ylsulfanylpentan-1-ol

C13H23N3OS — CID 64805703

IUPAC2-methyl-2-(propylamino)-5-pyrazin-2-ylsulfanylpentan-1-ol
SMILESCCCNC(C)(CO)CCCSc1cnccn1
InChIInChI=1S/C13H23N3OS/c1-3-6-16-13(2,11-17)5-4-9-18-12-10-14-7-8-15-12/h7-8,10,16-17H,3-6,9,11H2,1-2H3
InChIKeyWYDPOYKATBLOED-UHFFFAOYSA-N
MW269.41 g/mol
LogP2.10
Rot. Bonds9

About 2-methyl-2-(propylamino)-5-pyrazin-2-ylsulfanylpentan-1-ol

2-methyl-2-(propylamino)-5-pyrazin-2-ylsulfanylpentan-1-ol (PubChem CID 64805703) has the molecular formula C13H23N3OS and a molecular weight of 269.41 g/mol. Its IUPAC name is 2-methyl-2-(propylamino)-5-pyrazin-2-ylsulfanylpentan-1-ol.

Molecular Properties

Compound Name2-methyl-2-(propylamino)-5-pyrazin-2-ylsulfanylpentan-1-ol
PubChem CID64805703
Molecular FormulaC13H23N3OS
Molecular Weight269.41 g/mol
Exact Mass269.16
IUPAC Name2-methyl-2-(propylamino)-5-pyrazin-2-ylsulfanylpentan-1-ol
SMILESCCCNC(C)(CO)CCCSc1cnccn1
InChIInChI=1S/C13H23N3OS/c1-3-6-16-13(2,11-17)5-4-9-18-12-10-14-7-8-15-12/h7-8,10,16-17H,3-6,9,11H2,1-2H3
InChIKeyWYDPOYKATBLOED-UHFFFAOYSA-N
XLogP2.10
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.41
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(propylamino)-5-pyrazin-2-ylsulfanylpentan-1-ol?
The IUPAC name of 2-methyl-2-(propylamino)-5-pyrazin-2-ylsulfanylpentan-1-ol (CID 64805703) is 2-methyl-2-(propylamino)-5-pyrazin-2-ylsulfanylpentan-1-ol.
What is the SMILES notation for 2-methyl-2-(propylamino)-5-pyrazin-2-ylsulfanylpentan-1-ol?
The canonical SMILES for 2-methyl-2-(propylamino)-5-pyrazin-2-ylsulfanylpentan-1-ol is CCCNC(C)(CO)CCCSc1cnccn1.
What is the InChIKey of 2-methyl-2-(propylamino)-5-pyrazin-2-ylsulfanylpentan-1-ol?
The InChIKey is WYDPOYKATBLOED-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3OS/c1-3-6-16-13(2,11-17)5-4-9-18-12-10-14-7-8-15-12/h7-8,10,16-17H,3-6,9,11H2,1-2H3.
What are the key properties of 2-methyl-2-(propylamino)-5-pyrazin-2-ylsulfanylpentan-1-ol?
2-methyl-2-(propylamino)-5-pyrazin-2-ylsulfanylpentan-1-ol has a molecular weight of 269.41 g/mol, XLogP of 2.10, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(propylamino)-5-pyrazin-2-ylsulfanylpentan-1-ol is sourced from PubChem (CID 64805703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).