2-[(2,6-difluorophenyl)methylsulfanyl]-5-pyrazin-2-yl-1,3,4-thiadiazole

C13H8F2N4S2 — CID 71460401

IUPAC2-[(2,6-difluorophenyl)methylsulfanyl]-5-pyrazin-2-yl-1,3,4-thiadiazole
SMILESFc1cccc(F)c1CSc1nnc(-c2cnccn2)s1
InChIInChI=1S/C13H8F2N4S2/c14-9-2-1-3-10(15)8(9)7-20-13-19-18-12(21-13)11-6-16-4-5-17-11/h1-6H,7H2
InChIKeyJMOJUAGAYLGUAF-UHFFFAOYSA-N
MW322.37 g/mol
LogP3.57
Rot. Bonds4

About 2-[(2,6-difluorophenyl)methylsulfanyl]-5-pyrazin-2-yl-1,3,4-thiadiazole

2-[(2,6-difluorophenyl)methylsulfanyl]-5-pyrazin-2-yl-1,3,4-thiadiazole (PubChem CID 71460401) has the molecular formula C13H8F2N4S2 and a molecular weight of 322.37 g/mol. Its IUPAC name is 2-[(2,6-difluorophenyl)methylsulfanyl]-5-pyrazin-2-yl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[(2,6-difluorophenyl)methylsulfanyl]-5-pyrazin-2-yl-1,3,4-thiadiazole
PubChem CID71460401
Molecular FormulaC13H8F2N4S2
Molecular Weight322.37 g/mol
Exact Mass322.02
IUPAC Name2-[(2,6-difluorophenyl)methylsulfanyl]-5-pyrazin-2-yl-1,3,4-thiadiazole
SMILESFc1cccc(F)c1CSc1nnc(-c2cnccn2)s1
InChIInChI=1S/C13H8F2N4S2/c14-9-2-1-3-10(15)8(9)7-20-13-19-18-12(21-13)11-6-16-4-5-17-11/h1-6H,7H2
InChIKeyJMOJUAGAYLGUAF-UHFFFAOYSA-N
XLogP3.57
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-difluorophenyl)methylsulfanyl]-5-pyrazin-2-yl-1,3,4-thiadiazole?
The IUPAC name of 2-[(2,6-difluorophenyl)methylsulfanyl]-5-pyrazin-2-yl-1,3,4-thiadiazole (CID 71460401) is 2-[(2,6-difluorophenyl)methylsulfanyl]-5-pyrazin-2-yl-1,3,4-thiadiazole.
What is the SMILES notation for 2-[(2,6-difluorophenyl)methylsulfanyl]-5-pyrazin-2-yl-1,3,4-thiadiazole?
The canonical SMILES for 2-[(2,6-difluorophenyl)methylsulfanyl]-5-pyrazin-2-yl-1,3,4-thiadiazole is Fc1cccc(F)c1CSc1nnc(-c2cnccn2)s1.
What is the InChIKey of 2-[(2,6-difluorophenyl)methylsulfanyl]-5-pyrazin-2-yl-1,3,4-thiadiazole?
The InChIKey is JMOJUAGAYLGUAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F2N4S2/c14-9-2-1-3-10(15)8(9)7-20-13-19-18-12(21-13)11-6-16-4-5-17-11/h1-6H,7H2.
What are the key properties of 2-[(2,6-difluorophenyl)methylsulfanyl]-5-pyrazin-2-yl-1,3,4-thiadiazole?
2-[(2,6-difluorophenyl)methylsulfanyl]-5-pyrazin-2-yl-1,3,4-thiadiazole has a molecular weight of 322.37 g/mol, XLogP of 3.57, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-difluorophenyl)methylsulfanyl]-5-pyrazin-2-yl-1,3,4-thiadiazole is sourced from PubChem (CID 71460401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).