1-methylspiro[3H-quinazoline-2,4'-thiane]-4-one

C13H16N2OS — CID 25344226

IUPAC1-methylspiro[3H-quinazoline-2,4'-thiane]-4-one
SMILESCN1c2ccccc2C(=O)NC12CCSCC2
InChIInChI=1S/C13H16N2OS/c1-15-11-5-3-2-4-10(11)12(16)14-13(15)6-8-17-9-7-13/h2-5H,6-9H2,1H3,(H,14,16)
InChIKeyBPYMLUVAMOHOGD-UHFFFAOYSA-N
MW248.35 g/mol
LogP2.09
Rot. Bonds

About 1-methylspiro[3H-quinazoline-2,4'-thiane]-4-one

1-methylspiro[3H-quinazoline-2,4'-thiane]-4-one (PubChem CID 25344226) has the molecular formula C13H16N2OS and a molecular weight of 248.35 g/mol. Its IUPAC name is 1-methylspiro[3H-quinazoline-2,4'-thiane]-4-one.

Molecular Properties

Compound Name1-methylspiro[3H-quinazoline-2,4'-thiane]-4-one
PubChem CID25344226
Molecular FormulaC13H16N2OS
Molecular Weight248.35 g/mol
Exact Mass248.10
IUPAC Name1-methylspiro[3H-quinazoline-2,4'-thiane]-4-one
SMILESCN1c2ccccc2C(=O)NC12CCSCC2
InChIInChI=1S/C13H16N2OS/c1-15-11-5-3-2-4-10(11)12(16)14-13(15)6-8-17-9-7-13/h2-5H,6-9H2,1H3,(H,14,16)
InChIKeyBPYMLUVAMOHOGD-UHFFFAOYSA-N
XLogP2.09
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-methylspiro[3H-quinazoline-2,4'-thiane]-4-one?
The IUPAC name of 1-methylspiro[3H-quinazoline-2,4'-thiane]-4-one (CID 25344226) is 1-methylspiro[3H-quinazoline-2,4'-thiane]-4-one.
What is the SMILES notation for 1-methylspiro[3H-quinazoline-2,4'-thiane]-4-one?
The canonical SMILES for 1-methylspiro[3H-quinazoline-2,4'-thiane]-4-one is CN1c2ccccc2C(=O)NC12CCSCC2.
What is the InChIKey of 1-methylspiro[3H-quinazoline-2,4'-thiane]-4-one?
The InChIKey is BPYMLUVAMOHOGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2OS/c1-15-11-5-3-2-4-10(11)12(16)14-13(15)6-8-17-9-7-13/h2-5H,6-9H2,1H3,(H,14,16).
What are the key properties of 1-methylspiro[3H-quinazoline-2,4'-thiane]-4-one?
1-methylspiro[3H-quinazoline-2,4'-thiane]-4-one has a molecular weight of 248.35 g/mol, XLogP of 2.09, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylspiro[3H-quinazoline-2,4'-thiane]-4-one is sourced from PubChem (CID 25344226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).