3-(2-phenylsulfanylethyl)-1H-quinazoline-2,4-dione

C16H14N2O2S — CID 678582

IUPAC3-(2-phenylsulfanylethyl)-1H-quinazoline-2,4-dione
SMILESO=c1[nH]c2ccccc2c(=O)n1CCSc1ccccc1
InChIInChI=1S/C16H14N2O2S/c19-15-13-8-4-5-9-14(13)17-16(20)18(15)10-11-21-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,17,20)
InChIKeyLGIBABZZXGCIDJ-UHFFFAOYSA-N
MW298.37 g/mol
LogP2.48
Rot. Bonds4

About 3-(2-phenylsulfanylethyl)-1H-quinazoline-2,4-dione

3-(2-phenylsulfanylethyl)-1H-quinazoline-2,4-dione (PubChem CID 678582) has the molecular formula C16H14N2O2S and a molecular weight of 298.37 g/mol. Its IUPAC name is 3-(2-phenylsulfanylethyl)-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name3-(2-phenylsulfanylethyl)-1H-quinazoline-2,4-dione
PubChem CID678582
Molecular FormulaC16H14N2O2S
Molecular Weight298.37 g/mol
Exact Mass298.08
IUPAC Name3-(2-phenylsulfanylethyl)-1H-quinazoline-2,4-dione
SMILESO=c1[nH]c2ccccc2c(=O)n1CCSc1ccccc1
InChIInChI=1S/C16H14N2O2S/c19-15-13-8-4-5-9-14(13)17-16(20)18(15)10-11-21-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,17,20)
InChIKeyLGIBABZZXGCIDJ-UHFFFAOYSA-N
XLogP2.48
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2-phenylsulfanylethyl)-1H-quinazoline-2,4-dione?
The IUPAC name of 3-(2-phenylsulfanylethyl)-1H-quinazoline-2,4-dione (CID 678582) is 3-(2-phenylsulfanylethyl)-1H-quinazoline-2,4-dione.
What is the SMILES notation for 3-(2-phenylsulfanylethyl)-1H-quinazoline-2,4-dione?
The canonical SMILES for 3-(2-phenylsulfanylethyl)-1H-quinazoline-2,4-dione is O=c1[nH]c2ccccc2c(=O)n1CCSc1ccccc1.
What is the InChIKey of 3-(2-phenylsulfanylethyl)-1H-quinazoline-2,4-dione?
The InChIKey is LGIBABZZXGCIDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O2S/c19-15-13-8-4-5-9-14(13)17-16(20)18(15)10-11-21-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,17,20).
What are the key properties of 3-(2-phenylsulfanylethyl)-1H-quinazoline-2,4-dione?
3-(2-phenylsulfanylethyl)-1H-quinazoline-2,4-dione has a molecular weight of 298.37 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-phenylsulfanylethyl)-1H-quinazoline-2,4-dione is sourced from PubChem (CID 678582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).