5-(2-sulfanylethyl)-1H-quinazoline-2,4-dione

C10H10N2O2S — CID 54274687

IUPAC5-(2-sulfanylethyl)-1H-quinazoline-2,4-dione
SMILESO=c1[nH]c(=O)c2c(CCS)cccc2[nH]1
InChIInChI=1S/C10H10N2O2S/c13-9-8-6(4-5-15)2-1-3-7(8)11-10(14)12-9/h1-3,15H,4-5H2,(H2,11,12,13,14)
InChIKeyRMPCVFBEHMCWRS-UHFFFAOYSA-N
MW222.27 g/mol
LogP0.69
Rot. Bonds2

About 5-(2-sulfanylethyl)-1H-quinazoline-2,4-dione

5-(2-sulfanylethyl)-1H-quinazoline-2,4-dione (PubChem CID 54274687) has the molecular formula C10H10N2O2S and a molecular weight of 222.27 g/mol. Its IUPAC name is 5-(2-sulfanylethyl)-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name5-(2-sulfanylethyl)-1H-quinazoline-2,4-dione
PubChem CID54274687
Molecular FormulaC10H10N2O2S
Molecular Weight222.27 g/mol
Exact Mass222.05
IUPAC Name5-(2-sulfanylethyl)-1H-quinazoline-2,4-dione
SMILESO=c1[nH]c(=O)c2c(CCS)cccc2[nH]1
InChIInChI=1S/C10H10N2O2S/c13-9-8-6(4-5-15)2-1-3-7(8)11-10(14)12-9/h1-3,15H,4-5H2,(H2,11,12,13,14)
InChIKeyRMPCVFBEHMCWRS-UHFFFAOYSA-N
XLogP0.69
TPSA65.72 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.27
LogP ≤ 50.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Quinazolinedione
CID 64048
2-Mercapto-3-phenylquinazolin-4(3H)-one
CID 680914
3-Hydroxy-1,2,3,4-tetrahydroquinazoline-2,4-dione
CID 220188
3-Propyl-1,2,3,4-tetrahydroquinazoline-2,4-dione
CID 4344644
2-Mercapto-4(3H)-quinazolinone
CID 683940
Glycosmicine
CID 11788
3-Amino-1H-quinazoline-2,4-dione
CID 968929
3-ethylquinazoline-2,4(1H,3H)-dione
CID 747439
3-Phenylquinazoline-2,4-dione
CID 242637
3-Methyl-1,2,3,4-tetrahydroquinazoline-2,4-dione
CID 344385
2,2-Dimethyl-1,2,3-trihydroquinazolin-4-one
CID 595161
3-Butyl-2-hydroxyquinazolin-4(3h)-one
CID 246265

Frequently Asked Questions

What is the IUPAC name of 5-(2-sulfanylethyl)-1H-quinazoline-2,4-dione?
The IUPAC name of 5-(2-sulfanylethyl)-1H-quinazoline-2,4-dione (CID 54274687) is 5-(2-sulfanylethyl)-1H-quinazoline-2,4-dione.
What is the SMILES notation for 5-(2-sulfanylethyl)-1H-quinazoline-2,4-dione?
The canonical SMILES for 5-(2-sulfanylethyl)-1H-quinazoline-2,4-dione is O=c1[nH]c(=O)c2c(CCS)cccc2[nH]1.
What is the InChIKey of 5-(2-sulfanylethyl)-1H-quinazoline-2,4-dione?
The InChIKey is RMPCVFBEHMCWRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O2S/c13-9-8-6(4-5-15)2-1-3-7(8)11-10(14)12-9/h1-3,15H,4-5H2,(H2,11,12,13,14).
What are the key properties of 5-(2-sulfanylethyl)-1H-quinazoline-2,4-dione?
5-(2-sulfanylethyl)-1H-quinazoline-2,4-dione has a molecular weight of 222.27 g/mol, XLogP of 0.69, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-sulfanylethyl)-1H-quinazoline-2,4-dione is sourced from PubChem (CID 54274687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).