3-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(2-methylpropyl)pyrazin-2-one

C12H16N4OS3 — CID 133424294

IUPAC3-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(2-methylpropyl)pyrazin-2-one
SMILESCCSc1nnc(Sc2nccn(CC(C)C)c2=O)s1
InChIInChI=1S/C12H16N4OS3/c1-4-18-11-14-15-12(20-11)19-9-10(17)16(6-5-13-9)7-8(2)3/h5-6,8H,4,7H2,1-3H3
InChIKeyCNTLRAVBGDBCBH-UHFFFAOYSA-N
MW328.49 g/mol
LogP3.01
Rot. Bonds6

About 3-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(2-methylpropyl)pyrazin-2-one

3-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(2-methylpropyl)pyrazin-2-one (PubChem CID 133424294) has the molecular formula C12H16N4OS3 and a molecular weight of 328.49 g/mol. Its IUPAC name is 3-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(2-methylpropyl)pyrazin-2-one.

Molecular Properties

Compound Name3-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(2-methylpropyl)pyrazin-2-one
PubChem CID133424294
Molecular FormulaC12H16N4OS3
Molecular Weight328.49 g/mol
Exact Mass328.05
IUPAC Name3-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(2-methylpropyl)pyrazin-2-one
SMILESCCSc1nnc(Sc2nccn(CC(C)C)c2=O)s1
InChIInChI=1S/C12H16N4OS3/c1-4-18-11-14-15-12(20-11)19-9-10(17)16(6-5-13-9)7-8(2)3/h5-6,8H,4,7H2,1-3H3
InChIKeyCNTLRAVBGDBCBH-UHFFFAOYSA-N
XLogP3.01
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.49
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(2-methylpropyl)pyrazin-2-one?
The IUPAC name of 3-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(2-methylpropyl)pyrazin-2-one (CID 133424294) is 3-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(2-methylpropyl)pyrazin-2-one.
What is the SMILES notation for 3-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(2-methylpropyl)pyrazin-2-one?
The canonical SMILES for 3-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(2-methylpropyl)pyrazin-2-one is CCSc1nnc(Sc2nccn(CC(C)C)c2=O)s1.
What is the InChIKey of 3-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(2-methylpropyl)pyrazin-2-one?
The InChIKey is CNTLRAVBGDBCBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4OS3/c1-4-18-11-14-15-12(20-11)19-9-10(17)16(6-5-13-9)7-8(2)3/h5-6,8H,4,7H2,1-3H3.
What are the key properties of 3-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(2-methylpropyl)pyrazin-2-one?
3-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(2-methylpropyl)pyrazin-2-one has a molecular weight of 328.49 g/mol, XLogP of 3.01, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(2-methylpropyl)pyrazin-2-one is sourced from PubChem (CID 133424294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).