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

C19H27N5S3 — CID 23659326

IUPAC3-[(5-dodecylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]pyrazine-2-carbonitrile
SMILESCCCCCCCCCCCCSc1nnc(Sc2nccnc2C#N)s1
InChIInChI=1S/C19H27N5S3/c1-2-3-4-5-6-7-8-9-10-11-14-25-18-23-24-19(27-18)26-17-16(15-20)21-12-13-22-17/h12-13H,2-11,14H2,1H3
InChIKeySXEYDNQIWIQSIQ-UHFFFAOYSA-N
MW421.66 g/mol
LogP6.36
Rot. Bonds14

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

3-[(5-dodecylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]pyrazine-2-carbonitrile (PubChem CID 23659326) has the molecular formula C19H27N5S3 and a molecular weight of 421.66 g/mol. Its IUPAC name is 3-[(5-dodecylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]pyrazine-2-carbonitrile.

Molecular Properties

Compound Name3-[(5-dodecylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]pyrazine-2-carbonitrile
PubChem CID23659326
Molecular FormulaC19H27N5S3
Molecular Weight421.66 g/mol
Exact Mass421.14
IUPAC Name3-[(5-dodecylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]pyrazine-2-carbonitrile
SMILESCCCCCCCCCCCCSc1nnc(Sc2nccnc2C#N)s1
InChIInChI=1S/C19H27N5S3/c1-2-3-4-5-6-7-8-9-10-11-14-25-18-23-24-19(27-18)26-17-16(15-20)21-12-13-22-17/h12-13H,2-11,14H2,1H3
InChIKeySXEYDNQIWIQSIQ-UHFFFAOYSA-N
XLogP6.36
TPSA75.35 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.66
LogP ≤ 56.36
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-dodecylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]pyrazine-2-carbonitrile?
The IUPAC name of 3-[(5-dodecylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]pyrazine-2-carbonitrile (CID 23659326) is 3-[(5-dodecylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]pyrazine-2-carbonitrile.
What is the SMILES notation for 3-[(5-dodecylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]pyrazine-2-carbonitrile?
The canonical SMILES for 3-[(5-dodecylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]pyrazine-2-carbonitrile is CCCCCCCCCCCCSc1nnc(Sc2nccnc2C#N)s1.
What is the InChIKey of 3-[(5-dodecylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]pyrazine-2-carbonitrile?
The InChIKey is SXEYDNQIWIQSIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5S3/c1-2-3-4-5-6-7-8-9-10-11-14-25-18-23-24-19(27-18)26-17-16(15-20)21-12-13-22-17/h12-13H,2-11,14H2,1H3.
What are the key properties of 3-[(5-dodecylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]pyrazine-2-carbonitrile?
3-[(5-dodecylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]pyrazine-2-carbonitrile has a molecular weight of 421.66 g/mol, XLogP of 6.36, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-dodecylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]pyrazine-2-carbonitrile is sourced from PubChem (CID 23659326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).