3-octylsulfanylpyrazin-2-amine

C12H21N3S — CID 106678549

IUPAC3-octylsulfanylpyrazin-2-amine
SMILESCCCCCCCCSc1nccnc1N
InChIInChI=1S/C12H21N3S/c1-2-3-4-5-6-7-10-16-12-11(13)14-8-9-15-12/h8-9H,2-7,10H2,1H3,(H2,13,14)
InChIKeyDBIPGRGXNOXGEC-UHFFFAOYSA-N
MW239.39 g/mol
LogP3.51
Rot. Bonds8

About 3-octylsulfanylpyrazin-2-amine

3-octylsulfanylpyrazin-2-amine (PubChem CID 106678549) has the molecular formula C12H21N3S and a molecular weight of 239.39 g/mol. Its IUPAC name is 3-octylsulfanylpyrazin-2-amine.

Molecular Properties

Compound Name3-octylsulfanylpyrazin-2-amine
PubChem CID106678549
Molecular FormulaC12H21N3S
Molecular Weight239.39 g/mol
Exact Mass239.15
IUPAC Name3-octylsulfanylpyrazin-2-amine
SMILESCCCCCCCCSc1nccnc1N
InChIInChI=1S/C12H21N3S/c1-2-3-4-5-6-7-10-16-12-11(13)14-8-9-15-12/h8-9H,2-7,10H2,1H3,(H2,13,14)
InChIKeyDBIPGRGXNOXGEC-UHFFFAOYSA-N
XLogP3.51
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.39
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-decylsulfanylpyrazin-2-amine
CID 106678948
3-(3-ethylsulfanylpropylsulfanyl)pyrazin-2-amine
CID 106679257
3-(3-aminopropylsulfanyl)pyrazin-2-amine
CID 106678432
3-pentylsulfanylpyrazine-2-carbonitrile
CID 103912485
3-pent-4-ynylsulfanylpyrazin-2-amine
CID 106678637
3-pentylsulfanylpyrazine-2-carboximidamide
CID 107750030
2-amino-6-hexylsulfanylpyridine-3,5-dicarbonitrile
CID 5037576
4-(3-aminopyrazin-2-yl)sulfanylbutanehydrazide
CID 106679462
3-[3-(4-chlorophenoxy)propylsulfanyl]pyrazin-2-amine
CID 106678769
3-[3-(3-methylphenoxy)propylsulfanyl]pyrazin-2-amine
CID 106679289
3-nitro-2-octylsulfanylpyridine
CID 174979790
2-hexylsulfanyl-3-(6-methyl-1,2,3,6-tetrahydropyridin-5-yl)pyrazine
CID 67853335

Frequently Asked Questions

What is the IUPAC name of 3-octylsulfanylpyrazin-2-amine?
The IUPAC name of 3-octylsulfanylpyrazin-2-amine (CID 106678549) is 3-octylsulfanylpyrazin-2-amine.
What is the SMILES notation for 3-octylsulfanylpyrazin-2-amine?
The canonical SMILES for 3-octylsulfanylpyrazin-2-amine is CCCCCCCCSc1nccnc1N.
What is the InChIKey of 3-octylsulfanylpyrazin-2-amine?
The InChIKey is DBIPGRGXNOXGEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3S/c1-2-3-4-5-6-7-10-16-12-11(13)14-8-9-15-12/h8-9H,2-7,10H2,1H3,(H2,13,14).
What are the key properties of 3-octylsulfanylpyrazin-2-amine?
3-octylsulfanylpyrazin-2-amine has a molecular weight of 239.39 g/mol, XLogP of 3.51, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-octylsulfanylpyrazin-2-amine is sourced from PubChem (CID 106678549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).