2-[(4-methylphenyl)methylsulfanyl]-5-pyrazin-2-yl-1,3,4-thiadiazole

C14H12N4S2 — CID 2746821

IUPAC2-[(4-methylphenyl)methylsulfanyl]-5-pyrazin-2-yl-1,3,4-thiadiazole
SMILESCc1ccc(CSc2nnc(-c3cnccn3)s2)cc1
InChIInChI=1S/C14H12N4S2/c1-10-2-4-11(5-3-10)9-19-14-18-17-13(20-14)12-8-15-6-7-16-12/h2-8H,9H2,1H3
InChIKeyVRRGUZCZWGSLBO-UHFFFAOYSA-N
MW300.41 g/mol
LogP3.60
Rot. Bonds4

About 2-[(4-methylphenyl)methylsulfanyl]-5-pyrazin-2-yl-1,3,4-thiadiazole

2-[(4-methylphenyl)methylsulfanyl]-5-pyrazin-2-yl-1,3,4-thiadiazole (PubChem CID 2746821) has the molecular formula C14H12N4S2 and a molecular weight of 300.41 g/mol. Its IUPAC name is 2-[(4-methylphenyl)methylsulfanyl]-5-pyrazin-2-yl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[(4-methylphenyl)methylsulfanyl]-5-pyrazin-2-yl-1,3,4-thiadiazole
PubChem CID2746821
Molecular FormulaC14H12N4S2
Molecular Weight300.41 g/mol
Exact Mass300.05
IUPAC Name2-[(4-methylphenyl)methylsulfanyl]-5-pyrazin-2-yl-1,3,4-thiadiazole
SMILESCc1ccc(CSc2nnc(-c3cnccn3)s2)cc1
InChIInChI=1S/C14H12N4S2/c1-10-2-4-11(5-3-10)9-19-14-18-17-13(20-14)12-8-15-6-7-16-12/h2-8H,9H2,1H3
InChIKeyVRRGUZCZWGSLBO-UHFFFAOYSA-N
XLogP3.60
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.41
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylphenyl)methylsulfanyl]-5-pyrazin-2-yl-1,3,4-thiadiazole?
The IUPAC name of 2-[(4-methylphenyl)methylsulfanyl]-5-pyrazin-2-yl-1,3,4-thiadiazole (CID 2746821) is 2-[(4-methylphenyl)methylsulfanyl]-5-pyrazin-2-yl-1,3,4-thiadiazole.
What is the SMILES notation for 2-[(4-methylphenyl)methylsulfanyl]-5-pyrazin-2-yl-1,3,4-thiadiazole?
The canonical SMILES for 2-[(4-methylphenyl)methylsulfanyl]-5-pyrazin-2-yl-1,3,4-thiadiazole is Cc1ccc(CSc2nnc(-c3cnccn3)s2)cc1.
What is the InChIKey of 2-[(4-methylphenyl)methylsulfanyl]-5-pyrazin-2-yl-1,3,4-thiadiazole?
The InChIKey is VRRGUZCZWGSLBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4S2/c1-10-2-4-11(5-3-10)9-19-14-18-17-13(20-14)12-8-15-6-7-16-12/h2-8H,9H2,1H3.
What are the key properties of 2-[(4-methylphenyl)methylsulfanyl]-5-pyrazin-2-yl-1,3,4-thiadiazole?
2-[(4-methylphenyl)methylsulfanyl]-5-pyrazin-2-yl-1,3,4-thiadiazole has a molecular weight of 300.41 g/mol, XLogP of 3.60, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylphenyl)methylsulfanyl]-5-pyrazin-2-yl-1,3,4-thiadiazole is sourced from PubChem (CID 2746821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).