4-butyl-2-sulfanylidene-1H-pyrazin-3-one

C8H12N2OS — CID 58111393

IUPAC4-butyl-2-sulfanylidene-1H-pyrazin-3-one
SMILESCCCCn1cc[nH]c(=S)c1=O
InChIInChI=1S/C8H12N2OS/c1-2-3-5-10-6-4-9-7(12)8(10)11/h4,6H,2-3,5H2,1H3,(H,9,12)
InChIKeyPJVMCQQKJCKSSL-UHFFFAOYSA-N
MW184.26 g/mol
LogP1.71
Rot. Bonds3

About 4-butyl-2-sulfanylidene-1H-pyrazin-3-one

4-butyl-2-sulfanylidene-1H-pyrazin-3-one (PubChem CID 58111393) has the molecular formula C8H12N2OS and a molecular weight of 184.26 g/mol. Its IUPAC name is 4-butyl-2-sulfanylidene-1H-pyrazin-3-one.

Molecular Properties

Compound Name4-butyl-2-sulfanylidene-1H-pyrazin-3-one
PubChem CID58111393
Molecular FormulaC8H12N2OS
Molecular Weight184.26 g/mol
Exact Mass184.07
IUPAC Name4-butyl-2-sulfanylidene-1H-pyrazin-3-one
SMILESCCCCn1cc[nH]c(=S)c1=O
InChIInChI=1S/C8H12N2OS/c1-2-3-5-10-6-4-9-7(12)8(10)11/h4,6H,2-3,5H2,1H3,(H,9,12)
InChIKeyPJVMCQQKJCKSSL-UHFFFAOYSA-N
XLogP1.71
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.26
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-butyl-2-sulfanylidene-1H-pyrazin-3-one?
The IUPAC name of 4-butyl-2-sulfanylidene-1H-pyrazin-3-one (CID 58111393) is 4-butyl-2-sulfanylidene-1H-pyrazin-3-one.
What is the SMILES notation for 4-butyl-2-sulfanylidene-1H-pyrazin-3-one?
The canonical SMILES for 4-butyl-2-sulfanylidene-1H-pyrazin-3-one is CCCCn1cc[nH]c(=S)c1=O.
What is the InChIKey of 4-butyl-2-sulfanylidene-1H-pyrazin-3-one?
The InChIKey is PJVMCQQKJCKSSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2OS/c1-2-3-5-10-6-4-9-7(12)8(10)11/h4,6H,2-3,5H2,1H3,(H,9,12).
What are the key properties of 4-butyl-2-sulfanylidene-1H-pyrazin-3-one?
4-butyl-2-sulfanylidene-1H-pyrazin-3-one has a molecular weight of 184.26 g/mol, XLogP of 1.71, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-2-sulfanylidene-1H-pyrazin-3-one is sourced from PubChem (CID 58111393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).