3-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]pyrazine-2-carbonitrile

C11H11N5S3 — CID 23659149

IUPAC3-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]pyrazine-2-carbonitrile
SMILESCCCCSc1nnc(Sc2nccnc2C#N)s1
InChIInChI=1S/C11H11N5S3/c1-2-3-6-17-10-15-16-11(19-10)18-9-8(7-12)13-4-5-14-9/h4-5H,2-3,6H2,1H3
InChIKeyIKIXLVZESVINDV-UHFFFAOYSA-N
MW309.45 g/mol
LogP3.24
Rot. Bonds6

About 3-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]pyrazine-2-carbonitrile

3-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]pyrazine-2-carbonitrile (PubChem CID 23659149) has the molecular formula C11H11N5S3 and a molecular weight of 309.45 g/mol. Its IUPAC name is 3-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]pyrazine-2-carbonitrile.

Molecular Properties

Compound Name3-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]pyrazine-2-carbonitrile
PubChem CID23659149
Molecular FormulaC11H11N5S3
Molecular Weight309.45 g/mol
Exact Mass309.02
IUPAC Name3-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]pyrazine-2-carbonitrile
SMILESCCCCSc1nnc(Sc2nccnc2C#N)s1
InChIInChI=1S/C11H11N5S3/c1-2-3-6-17-10-15-16-11(19-10)18-9-8(7-12)13-4-5-14-9/h4-5H,2-3,6H2,1H3
InChIKeyIKIXLVZESVINDV-UHFFFAOYSA-N
XLogP3.24
TPSA75.35 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.45
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]pyrazine-2-carbonitrile?
The IUPAC name of 3-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]pyrazine-2-carbonitrile (CID 23659149) is 3-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]pyrazine-2-carbonitrile.
What is the SMILES notation for 3-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]pyrazine-2-carbonitrile?
The canonical SMILES for 3-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]pyrazine-2-carbonitrile is CCCCSc1nnc(Sc2nccnc2C#N)s1.
What is the InChIKey of 3-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]pyrazine-2-carbonitrile?
The InChIKey is IKIXLVZESVINDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N5S3/c1-2-3-6-17-10-15-16-11(19-10)18-9-8(7-12)13-4-5-14-9/h4-5H,2-3,6H2,1H3.
What are the key properties of 3-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]pyrazine-2-carbonitrile?
3-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]pyrazine-2-carbonitrile has a molecular weight of 309.45 g/mol, XLogP of 3.24, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]pyrazine-2-carbonitrile is sourced from PubChem (CID 23659149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).