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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Related Compounds

5-[4-[1-(5-Pyrimidin-5-yl-1,2,4-oxadiazol-3-yl)cyclobutyl]phenyl]pyrimidin-2-amine
CID 68074900
N-[(3,5-Difluorophenyl)methyl]-5-(3-phenyl-1,2,4-oxadiazol-5-YL)pyrimidin-4-amine
CID 91892578
4-[5-(3-Phenyl-1,2,4-oxadiazol-5-yl)pyrimidin-4-yl]thiomorpholine
CID 91624204
4-(4-Methylpiperidin-1-yl)-5-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrimidine
CID 91892571
N-cyclohexyl-5-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrimidin-4-amine
CID 91892565
N-[(4-Fluorophenyl)methyl]-5-(3-phenyl-1,2,4-oxadiazol-5-YL)pyrimidin-4-amine
CID 91892606
N-[(4-Methylphenyl)methyl]-5-(3-phenyl-1,2,4-oxadiazol-5-YL)pyrimidin-4-amine
CID 91909234
5-[4-(1-Azepanyl)-5-pyrimidinyl]-3-phenyl-1,2,4-oxadiazole
CID 91892573
N-cycloheptyl-5-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrimidin-4-amine
CID 91892596
N1,N1-Dimethyl-N4-[5-(3-phenyl-1,2,4-oxadiazol-5-YL)pyrimidin-4-YL]benzene-1,4-diamine
CID 91892621
N-[2-(Cyclohex-1-EN-1-YL)ethyl]-5-(3-phenyl-1,2,4-oxadiazol-5-YL)pyrimidin-4-amine
CID 91624197
5-(3-phenyl-1,2,4-oxadiazol-5-yl)-N-(3-phenylpropyl)pyrimidin-4-amine
CID 91892570

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).