3-[(2-methylthiolan-2-yl)methyl]-2-sulfanylidene-1H-quinazolin-4-one

C14H16N2OS2 — CID 80523987

IUPAC3-[(2-methylthiolan-2-yl)methyl]-2-sulfanylidene-1H-quinazolin-4-one
SMILESCC1(Cn2c(=S)[nH]c3ccccc3c2=O)CCCS1
InChIInChI=1S/C14H16N2OS2/c1-14(7-4-8-19-14)9-16-12(17)10-5-2-3-6-11(10)15-13(16)18/h2-3,5-6H,4,7-9H2,1H3,(H,15,18)
InChIKeyGUPWDCFBJDIYGI-UHFFFAOYSA-N
MW292.43 g/mol
LogP3.34
Rot. Bonds2

About 3-[(2-methylthiolan-2-yl)methyl]-2-sulfanylidene-1H-quinazolin-4-one

3-[(2-methylthiolan-2-yl)methyl]-2-sulfanylidene-1H-quinazolin-4-one (PubChem CID 80523987) has the molecular formula C14H16N2OS2 and a molecular weight of 292.43 g/mol. Its IUPAC name is 3-[(2-methylthiolan-2-yl)methyl]-2-sulfanylidene-1H-quinazolin-4-one.

Molecular Properties

Compound Name3-[(2-methylthiolan-2-yl)methyl]-2-sulfanylidene-1H-quinazolin-4-one
PubChem CID80523987
Molecular FormulaC14H16N2OS2
Molecular Weight292.43 g/mol
Exact Mass292.07
IUPAC Name3-[(2-methylthiolan-2-yl)methyl]-2-sulfanylidene-1H-quinazolin-4-one
SMILESCC1(Cn2c(=S)[nH]c3ccccc3c2=O)CCCS1
InChIInChI=1S/C14H16N2OS2/c1-14(7-4-8-19-14)9-16-12(17)10-5-2-3-6-11(10)15-13(16)18/h2-3,5-6H,4,7-9H2,1H3,(H,15,18)
InChIKeyGUPWDCFBJDIYGI-UHFFFAOYSA-N
XLogP3.34
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.43
LogP ≤ 53.34
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 3-[(2-methylthiolan-2-yl)methyl]-2-sulfanylidene-1H-quinazolin-4-one?
The IUPAC name of 3-[(2-methylthiolan-2-yl)methyl]-2-sulfanylidene-1H-quinazolin-4-one (CID 80523987) is 3-[(2-methylthiolan-2-yl)methyl]-2-sulfanylidene-1H-quinazolin-4-one.
What is the SMILES notation for 3-[(2-methylthiolan-2-yl)methyl]-2-sulfanylidene-1H-quinazolin-4-one?
The canonical SMILES for 3-[(2-methylthiolan-2-yl)methyl]-2-sulfanylidene-1H-quinazolin-4-one is CC1(Cn2c(=S)[nH]c3ccccc3c2=O)CCCS1.
What is the InChIKey of 3-[(2-methylthiolan-2-yl)methyl]-2-sulfanylidene-1H-quinazolin-4-one?
The InChIKey is GUPWDCFBJDIYGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2OS2/c1-14(7-4-8-19-14)9-16-12(17)10-5-2-3-6-11(10)15-13(16)18/h2-3,5-6H,4,7-9H2,1H3,(H,15,18).
What are the key properties of 3-[(2-methylthiolan-2-yl)methyl]-2-sulfanylidene-1H-quinazolin-4-one?
3-[(2-methylthiolan-2-yl)methyl]-2-sulfanylidene-1H-quinazolin-4-one has a molecular weight of 292.43 g/mol, XLogP of 3.34, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methylthiolan-2-yl)methyl]-2-sulfanylidene-1H-quinazolin-4-one is sourced from PubChem (CID 80523987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).