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

C15H24ClN3S — CID 19800174

IUPAC2-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-3-pentylsulfanylpyrazine;hydrochloride
SMILESCCCCCSc1nccnc1C1=CCCN(C)C1.Cl
InChIInChI=1S/C15H23N3S.ClH/c1-3-4-5-11-19-15-14(16-8-9-17-15)13-7-6-10-18(2)12-13;/h7-9H,3-6,10-12H2,1-2H3;1H
InChIKeyVLVSFBVSEMSLHV-UHFFFAOYSA-N
MW313.90 g/mol
LogP3.90
Rot. Bonds6

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

2-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-3-pentylsulfanylpyrazine;hydrochloride (PubChem CID 19800174) has the molecular formula C15H24ClN3S and a molecular weight of 313.90 g/mol. Its IUPAC name is 2-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-3-pentylsulfanylpyrazine;hydrochloride.

Molecular Properties

Compound Name2-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-3-pentylsulfanylpyrazine;hydrochloride
PubChem CID19800174
Molecular FormulaC15H24ClN3S
Molecular Weight313.90 g/mol
Exact Mass313.14
IUPAC Name2-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-3-pentylsulfanylpyrazine;hydrochloride
SMILESCCCCCSc1nccnc1C1=CCCN(C)C1.Cl
InChIInChI=1S/C15H23N3S.ClH/c1-3-4-5-11-19-15-14(16-8-9-17-15)13-7-6-10-18(2)12-13;/h7-9H,3-6,10-12H2,1-2H3;1H
InChIKeyVLVSFBVSEMSLHV-UHFFFAOYSA-N
XLogP3.90
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.90
LogP ≤ 53.90
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-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-3-pentylsulfanylpyrazine;hydrochloride?
The IUPAC name of 2-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-3-pentylsulfanylpyrazine;hydrochloride (CID 19800174) is 2-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-3-pentylsulfanylpyrazine;hydrochloride.
What is the SMILES notation for 2-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-3-pentylsulfanylpyrazine;hydrochloride?
The canonical SMILES for 2-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-3-pentylsulfanylpyrazine;hydrochloride is CCCCCSc1nccnc1C1=CCCN(C)C1.Cl.
What is the InChIKey of 2-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-3-pentylsulfanylpyrazine;hydrochloride?
The InChIKey is VLVSFBVSEMSLHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3S.ClH/c1-3-4-5-11-19-15-14(16-8-9-17-15)13-7-6-10-18(2)12-13;/h7-9H,3-6,10-12H2,1-2H3;1H.
What are the key properties of 2-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-3-pentylsulfanylpyrazine;hydrochloride?
2-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-3-pentylsulfanylpyrazine;hydrochloride has a molecular weight of 313.90 g/mol, XLogP of 3.90, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-3-pentylsulfanylpyrazine;hydrochloride is sourced from PubChem (CID 19800174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).