2-hexylsulfanyl-3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)pyrazine;hydrochloride

C16H26ClN3S — CID 19800167

IUPAC2-hexylsulfanyl-3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)pyrazine;hydrochloride
SMILESCCCCCCSc1nccnc1C1=CCCN(C)C1.Cl
InChIInChI=1S/C16H25N3S.ClH/c1-3-4-5-6-12-20-16-15(17-9-10-18-16)14-8-7-11-19(2)13-14;/h8-10H,3-7,11-13H2,1-2H3;1H
InChIKeyDRCWCFRJHTYROF-UHFFFAOYSA-N
MW327.93 g/mol
LogP4.29
Rot. Bonds7

About 2-hexylsulfanyl-3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)pyrazine;hydrochloride

2-hexylsulfanyl-3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)pyrazine;hydrochloride (PubChem CID 19800167) has the molecular formula C16H26ClN3S and a molecular weight of 327.93 g/mol. Its IUPAC name is 2-hexylsulfanyl-3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)pyrazine;hydrochloride.

Molecular Properties

Compound Name2-hexylsulfanyl-3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)pyrazine;hydrochloride
PubChem CID19800167
Molecular FormulaC16H26ClN3S
Molecular Weight327.93 g/mol
Exact Mass327.15
IUPAC Name2-hexylsulfanyl-3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)pyrazine;hydrochloride
SMILESCCCCCCSc1nccnc1C1=CCCN(C)C1.Cl
InChIInChI=1S/C16H25N3S.ClH/c1-3-4-5-6-12-20-16-15(17-9-10-18-16)14-8-7-11-19(2)13-14;/h8-10H,3-7,11-13H2,1-2H3;1H
InChIKeyDRCWCFRJHTYROF-UHFFFAOYSA-N
XLogP4.29
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.93
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-hexylsulfanyl-3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)pyrazine;hydrochloride?
The IUPAC name of 2-hexylsulfanyl-3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)pyrazine;hydrochloride (CID 19800167) is 2-hexylsulfanyl-3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)pyrazine;hydrochloride.
What is the SMILES notation for 2-hexylsulfanyl-3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)pyrazine;hydrochloride?
The canonical SMILES for 2-hexylsulfanyl-3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)pyrazine;hydrochloride is CCCCCCSc1nccnc1C1=CCCN(C)C1.Cl.
What is the InChIKey of 2-hexylsulfanyl-3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)pyrazine;hydrochloride?
The InChIKey is DRCWCFRJHTYROF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3S.ClH/c1-3-4-5-6-12-20-16-15(17-9-10-18-16)14-8-7-11-19(2)13-14;/h8-10H,3-7,11-13H2,1-2H3;1H.
What are the key properties of 2-hexylsulfanyl-3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)pyrazine;hydrochloride?
2-hexylsulfanyl-3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)pyrazine;hydrochloride has a molecular weight of 327.93 g/mol, XLogP of 4.29, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexylsulfanyl-3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)pyrazine;hydrochloride is sourced from PubChem (CID 19800167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).