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

C11H11N5S3 — CID 23659150

IUPAC3-[[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]pyrazine-2-carbonitrile
SMILESCC(C)CSc1nnc(Sc2nccnc2C#N)s1
InChIInChI=1S/C11H11N5S3/c1-7(2)6-17-10-15-16-11(19-10)18-9-8(5-12)13-3-4-14-9/h3-4,7H,6H2,1-2H3
InChIKeyIKXHUSICOIGQRH-UHFFFAOYSA-N
MW309.45 g/mol
LogP3.10
Rot. Bonds5

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

3-[[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]pyrazine-2-carbonitrile (PubChem CID 23659150) has the molecular formula C11H11N5S3 and a molecular weight of 309.45 g/mol. Its IUPAC name is 3-[[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]pyrazine-2-carbonitrile.

Molecular Properties

Compound Name3-[[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]pyrazine-2-carbonitrile
PubChem CID23659150
Molecular FormulaC11H11N5S3
Molecular Weight309.45 g/mol
Exact Mass309.02
IUPAC Name3-[[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]pyrazine-2-carbonitrile
SMILESCC(C)CSc1nnc(Sc2nccnc2C#N)s1
InChIInChI=1S/C11H11N5S3/c1-7(2)6-17-10-15-16-11(19-10)18-9-8(5-12)13-3-4-14-9/h3-4,7H,6H2,1-2H3
InChIKeyIKXHUSICOIGQRH-UHFFFAOYSA-N
XLogP3.10
TPSA75.35 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.45
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]pyrazine-2-carbonitrile?
The IUPAC name of 3-[[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]pyrazine-2-carbonitrile (CID 23659150) is 3-[[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]pyrazine-2-carbonitrile.
What is the SMILES notation for 3-[[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]pyrazine-2-carbonitrile?
The canonical SMILES for 3-[[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]pyrazine-2-carbonitrile is CC(C)CSc1nnc(Sc2nccnc2C#N)s1.
What is the InChIKey of 3-[[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]pyrazine-2-carbonitrile?
The InChIKey is IKXHUSICOIGQRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N5S3/c1-7(2)6-17-10-15-16-11(19-10)18-9-8(5-12)13-3-4-14-9/h3-4,7H,6H2,1-2H3.
What are the key properties of 3-[[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]pyrazine-2-carbonitrile?
3-[[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]pyrazine-2-carbonitrile has a molecular weight of 309.45 g/mol, XLogP of 3.10, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]pyrazine-2-carbonitrile is sourced from PubChem (CID 23659150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).