2-sulfanylidene-3-(thian-4-yl)-1H-quinazolin-4-one

C13H14N2OS2 — CID 113229150

IUPAC2-sulfanylidene-3-(thian-4-yl)-1H-quinazolin-4-one
SMILESO=c1c2ccccc2[nH]c(=S)n1C1CCSCC1
InChIInChI=1S/C13H14N2OS2/c16-12-10-3-1-2-4-11(10)14-13(17)15(12)9-5-7-18-8-6-9/h1-4,9H,5-8H2,(H,14,17)
InChIKeyZABWKLWEVHFBGD-UHFFFAOYSA-N
MW278.40 g/mol
LogP3.13
Rot. Bonds1

About 2-sulfanylidene-3-(thian-4-yl)-1H-quinazolin-4-one

2-sulfanylidene-3-(thian-4-yl)-1H-quinazolin-4-one (PubChem CID 113229150) has the molecular formula C13H14N2OS2 and a molecular weight of 278.40 g/mol. Its IUPAC name is 2-sulfanylidene-3-(thian-4-yl)-1H-quinazolin-4-one.

Molecular Properties

Compound Name2-sulfanylidene-3-(thian-4-yl)-1H-quinazolin-4-one
PubChem CID113229150
Molecular FormulaC13H14N2OS2
Molecular Weight278.40 g/mol
Exact Mass278.05
IUPAC Name2-sulfanylidene-3-(thian-4-yl)-1H-quinazolin-4-one
SMILESO=c1c2ccccc2[nH]c(=S)n1C1CCSCC1
InChIInChI=1S/C13H14N2OS2/c16-12-10-3-1-2-4-11(10)14-13(17)15(12)9-5-7-18-8-6-9/h1-4,9H,5-8H2,(H,14,17)
InChIKeyZABWKLWEVHFBGD-UHFFFAOYSA-N
XLogP3.13
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-sulfanylidene-3-(thian-4-yl)-1H-quinazolin-4-one?
The IUPAC name of 2-sulfanylidene-3-(thian-4-yl)-1H-quinazolin-4-one (CID 113229150) is 2-sulfanylidene-3-(thian-4-yl)-1H-quinazolin-4-one.
What is the SMILES notation for 2-sulfanylidene-3-(thian-4-yl)-1H-quinazolin-4-one?
The canonical SMILES for 2-sulfanylidene-3-(thian-4-yl)-1H-quinazolin-4-one is O=c1c2ccccc2[nH]c(=S)n1C1CCSCC1.
What is the InChIKey of 2-sulfanylidene-3-(thian-4-yl)-1H-quinazolin-4-one?
The InChIKey is ZABWKLWEVHFBGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2OS2/c16-12-10-3-1-2-4-11(10)14-13(17)15(12)9-5-7-18-8-6-9/h1-4,9H,5-8H2,(H,14,17).
What are the key properties of 2-sulfanylidene-3-(thian-4-yl)-1H-quinazolin-4-one?
2-sulfanylidene-3-(thian-4-yl)-1H-quinazolin-4-one has a molecular weight of 278.40 g/mol, XLogP of 3.13, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfanylidene-3-(thian-4-yl)-1H-quinazolin-4-one is sourced from PubChem (CID 113229150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).