4-methylbenzenethiol;3-phenyl-5-pyrimidin-5-yl-1,2,4-oxadiazole

C19H16N4OS — CID 175582667

IUPAC4-methylbenzenethiol;3-phenyl-5-pyrimidin-5-yl-1,2,4-oxadiazole
SMILESCc1ccc(S)cc1.c1ccc(-c2noc(-c3cncnc3)n2)cc1
InChIInChI=1S/C12H8N4O.C7H8S/c1-2-4-9(5-3-1)11-15-12(17-16-11)10-6-13-8-14-7-10;1-6-2-4-7(8)5-3-6/h1-8H;2-5,8H,1H3
InChIKeyPPRIYITVDTXOEM-UHFFFAOYSA-N
MW348.43 g/mol
LogP4.48
Rot. Bonds2

About 4-methylbenzenethiol;3-phenyl-5-pyrimidin-5-yl-1,2,4-oxadiazole

4-methylbenzenethiol;3-phenyl-5-pyrimidin-5-yl-1,2,4-oxadiazole (PubChem CID 175582667) has the molecular formula C19H16N4OS and a molecular weight of 348.43 g/mol. Its IUPAC name is 4-methylbenzenethiol;3-phenyl-5-pyrimidin-5-yl-1,2,4-oxadiazole.

Molecular Properties

Compound Name4-methylbenzenethiol;3-phenyl-5-pyrimidin-5-yl-1,2,4-oxadiazole
PubChem CID175582667
Molecular FormulaC19H16N4OS
Molecular Weight348.43 g/mol
Exact Mass348.10
IUPAC Name4-methylbenzenethiol;3-phenyl-5-pyrimidin-5-yl-1,2,4-oxadiazole
SMILESCc1ccc(S)cc1.c1ccc(-c2noc(-c3cncnc3)n2)cc1
InChIInChI=1S/C12H8N4O.C7H8S/c1-2-4-9(5-3-1)11-15-12(17-16-11)10-6-13-8-14-7-10;1-6-2-4-7(8)5-3-6/h1-8H;2-5,8H,1H3
InChIKeyPPRIYITVDTXOEM-UHFFFAOYSA-N
XLogP4.48
TPSA64.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.43
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methylbenzenethiol;3-phenyl-5-pyrimidin-5-yl-1,2,4-oxadiazole?
The IUPAC name of 4-methylbenzenethiol;3-phenyl-5-pyrimidin-5-yl-1,2,4-oxadiazole (CID 175582667) is 4-methylbenzenethiol;3-phenyl-5-pyrimidin-5-yl-1,2,4-oxadiazole.
What is the SMILES notation for 4-methylbenzenethiol;3-phenyl-5-pyrimidin-5-yl-1,2,4-oxadiazole?
The canonical SMILES for 4-methylbenzenethiol;3-phenyl-5-pyrimidin-5-yl-1,2,4-oxadiazole is Cc1ccc(S)cc1.c1ccc(-c2noc(-c3cncnc3)n2)cc1.
What is the InChIKey of 4-methylbenzenethiol;3-phenyl-5-pyrimidin-5-yl-1,2,4-oxadiazole?
The InChIKey is PPRIYITVDTXOEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N4O.C7H8S/c1-2-4-9(5-3-1)11-15-12(17-16-11)10-6-13-8-14-7-10;1-6-2-4-7(8)5-3-6/h1-8H;2-5,8H,1H3.
What are the key properties of 4-methylbenzenethiol;3-phenyl-5-pyrimidin-5-yl-1,2,4-oxadiazole?
4-methylbenzenethiol;3-phenyl-5-pyrimidin-5-yl-1,2,4-oxadiazole has a molecular weight of 348.43 g/mol, XLogP of 4.48, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzenethiol;3-phenyl-5-pyrimidin-5-yl-1,2,4-oxadiazole is sourced from PubChem (CID 175582667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).