3-[2-(3-hydroxypropylsulfanyl)ethylamino]-1-methylpyrazin-2-one

C10H17N3O2S — CID 103696656

IUPAC3-[2-(3-hydroxypropylsulfanyl)ethylamino]-1-methylpyrazin-2-one
SMILESCn1ccnc(NCCSCCCO)c1=O
InChIInChI=1S/C10H17N3O2S/c1-13-5-3-11-9(10(13)15)12-4-8-16-7-2-6-14/h3,5,14H,2,4,6-8H2,1H3,(H,11,12)
InChIKeyBUHBSZSRHGCNBB-UHFFFAOYSA-N
MW243.33 g/mol
LogP0.31
Rot. Bonds7

About 3-[2-(3-hydroxypropylsulfanyl)ethylamino]-1-methylpyrazin-2-one

3-[2-(3-hydroxypropylsulfanyl)ethylamino]-1-methylpyrazin-2-one (PubChem CID 103696656) has the molecular formula C10H17N3O2S and a molecular weight of 243.33 g/mol. Its IUPAC name is 3-[2-(3-hydroxypropylsulfanyl)ethylamino]-1-methylpyrazin-2-one.

Molecular Properties

Compound Name3-[2-(3-hydroxypropylsulfanyl)ethylamino]-1-methylpyrazin-2-one
PubChem CID103696656
Molecular FormulaC10H17N3O2S
Molecular Weight243.33 g/mol
Exact Mass243.10
IUPAC Name3-[2-(3-hydroxypropylsulfanyl)ethylamino]-1-methylpyrazin-2-one
SMILESCn1ccnc(NCCSCCCO)c1=O
InChIInChI=1S/C10H17N3O2S/c1-13-5-3-11-9(10(13)15)12-4-8-16-7-2-6-14/h3,5,14H,2,4,6-8H2,1H3,(H,11,12)
InChIKeyBUHBSZSRHGCNBB-UHFFFAOYSA-N
XLogP0.31
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.33
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 3-[2-(3-hydroxypropylsulfanyl)ethylamino]-1-methylpyrazin-2-one?
The IUPAC name of 3-[2-(3-hydroxypropylsulfanyl)ethylamino]-1-methylpyrazin-2-one (CID 103696656) is 3-[2-(3-hydroxypropylsulfanyl)ethylamino]-1-methylpyrazin-2-one.
What is the SMILES notation for 3-[2-(3-hydroxypropylsulfanyl)ethylamino]-1-methylpyrazin-2-one?
The canonical SMILES for 3-[2-(3-hydroxypropylsulfanyl)ethylamino]-1-methylpyrazin-2-one is Cn1ccnc(NCCSCCCO)c1=O.
What is the InChIKey of 3-[2-(3-hydroxypropylsulfanyl)ethylamino]-1-methylpyrazin-2-one?
The InChIKey is BUHBSZSRHGCNBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O2S/c1-13-5-3-11-9(10(13)15)12-4-8-16-7-2-6-14/h3,5,14H,2,4,6-8H2,1H3,(H,11,12).
What are the key properties of 3-[2-(3-hydroxypropylsulfanyl)ethylamino]-1-methylpyrazin-2-one?
3-[2-(3-hydroxypropylsulfanyl)ethylamino]-1-methylpyrazin-2-one has a molecular weight of 243.33 g/mol, XLogP of 0.31, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-hydroxypropylsulfanyl)ethylamino]-1-methylpyrazin-2-one is sourced from PubChem (CID 103696656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).