6-methyl-5-[[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]-1,3-diazinane-2,4-dione

C16H18N4O3S — CID 74925412

IUPAC6-methyl-5-[[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]-1,3-diazinane-2,4-dione
SMILESCc1ccc(CSc2nnc(CC3C(=O)NC(=O)NC3C)o2)cc1
InChIInChI=1S/C16H18N4O3S/c1-9-3-5-11(6-4-9)8-24-16-20-19-13(23-16)7-12-10(2)17-15(22)18-14(12)21/h3-6,10,12H,7-8H2,1-2H3,(H2,17,18,21,22)
InChIKeyCZYQPVNLYNWXIB-UHFFFAOYSA-N
MW346.41 g/mol
LogP2.06
Rot. Bonds5

About 6-methyl-5-[[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]-1,3-diazinane-2,4-dione

6-methyl-5-[[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]-1,3-diazinane-2,4-dione (PubChem CID 74925412) has the molecular formula C16H18N4O3S and a molecular weight of 346.41 g/mol. Its IUPAC name is 6-methyl-5-[[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name6-methyl-5-[[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]-1,3-diazinane-2,4-dione
PubChem CID74925412
Molecular FormulaC16H18N4O3S
Molecular Weight346.41 g/mol
Exact Mass346.11
IUPAC Name6-methyl-5-[[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]-1,3-diazinane-2,4-dione
SMILESCc1ccc(CSc2nnc(CC3C(=O)NC(=O)NC3C)o2)cc1
InChIInChI=1S/C16H18N4O3S/c1-9-3-5-11(6-4-9)8-24-16-20-19-13(23-16)7-12-10(2)17-15(22)18-14(12)21/h3-6,10,12H,7-8H2,1-2H3,(H2,17,18,21,22)
InChIKeyCZYQPVNLYNWXIB-UHFFFAOYSA-N
XLogP2.06
TPSA97.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-5-[[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]-1,3-diazinane-2,4-dione?
The IUPAC name of 6-methyl-5-[[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]-1,3-diazinane-2,4-dione (CID 74925412) is 6-methyl-5-[[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]-1,3-diazinane-2,4-dione.
What is the SMILES notation for 6-methyl-5-[[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]-1,3-diazinane-2,4-dione?
The canonical SMILES for 6-methyl-5-[[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]-1,3-diazinane-2,4-dione is Cc1ccc(CSc2nnc(CC3C(=O)NC(=O)NC3C)o2)cc1.
What is the InChIKey of 6-methyl-5-[[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]-1,3-diazinane-2,4-dione?
The InChIKey is CZYQPVNLYNWXIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O3S/c1-9-3-5-11(6-4-9)8-24-16-20-19-13(23-16)7-12-10(2)17-15(22)18-14(12)21/h3-6,10,12H,7-8H2,1-2H3,(H2,17,18,21,22).
What are the key properties of 6-methyl-5-[[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]-1,3-diazinane-2,4-dione?
6-methyl-5-[[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]-1,3-diazinane-2,4-dione has a molecular weight of 346.41 g/mol, XLogP of 2.06, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-5-[[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 74925412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).