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

C12H13N5S3 — CID 23659325

IUPAC3-[(5-pentylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]pyrazine-2-carbonitrile
SMILESCCCCCSc1nnc(Sc2nccnc2C#N)s1
InChIInChI=1S/C12H13N5S3/c1-2-3-4-7-18-11-16-17-12(20-11)19-10-9(8-13)14-5-6-15-10/h5-6H,2-4,7H2,1H3
InChIKeyNHWCAZGNPPFLDP-UHFFFAOYSA-N
MW323.47 g/mol
LogP3.63
Rot. Bonds7

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

3-[(5-pentylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]pyrazine-2-carbonitrile (PubChem CID 23659325) has the molecular formula C12H13N5S3 and a molecular weight of 323.47 g/mol. Its IUPAC name is 3-[(5-pentylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]pyrazine-2-carbonitrile.

Molecular Properties

Compound Name3-[(5-pentylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]pyrazine-2-carbonitrile
PubChem CID23659325
Molecular FormulaC12H13N5S3
Molecular Weight323.47 g/mol
Exact Mass323.03
IUPAC Name3-[(5-pentylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]pyrazine-2-carbonitrile
SMILESCCCCCSc1nnc(Sc2nccnc2C#N)s1
InChIInChI=1S/C12H13N5S3/c1-2-3-4-7-18-11-16-17-12(20-11)19-10-9(8-13)14-5-6-15-10/h5-6H,2-4,7H2,1H3
InChIKeyNHWCAZGNPPFLDP-UHFFFAOYSA-N
XLogP3.63
TPSA75.35 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.47
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-[(5-pentylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]pyrazine-2-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(5-pentylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]pyrazine-2-carbonitrile?
The IUPAC name of 3-[(5-pentylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]pyrazine-2-carbonitrile (CID 23659325) is 3-[(5-pentylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]pyrazine-2-carbonitrile.
What is the SMILES notation for 3-[(5-pentylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]pyrazine-2-carbonitrile?
The canonical SMILES for 3-[(5-pentylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]pyrazine-2-carbonitrile is CCCCCSc1nnc(Sc2nccnc2C#N)s1.
What is the InChIKey of 3-[(5-pentylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]pyrazine-2-carbonitrile?
The InChIKey is NHWCAZGNPPFLDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5S3/c1-2-3-4-7-18-11-16-17-12(20-11)19-10-9(8-13)14-5-6-15-10/h5-6H,2-4,7H2,1H3.
What are the key properties of 3-[(5-pentylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]pyrazine-2-carbonitrile?
3-[(5-pentylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]pyrazine-2-carbonitrile has a molecular weight of 323.47 g/mol, XLogP of 3.63, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-pentylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]pyrazine-2-carbonitrile is sourced from PubChem (CID 23659325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).