2-(cyclobutylmethylsulfanylmethyl)-8-methyl-3H-quinazolin-4-one

C15H18N2OS — CID 159857248

IUPAC2-(cyclobutylmethylsulfanylmethyl)-8-methyl-3H-quinazolin-4-one
SMILESCc1cccc2c(=O)[nH]c(CSCC3CCC3)nc12
InChIInChI=1S/C15H18N2OS/c1-10-4-2-7-12-14(10)16-13(17-15(12)18)9-19-8-11-5-3-6-11/h2,4,7,11H,3,5-6,8-9H2,1H3,(H,16,17,18)
InChIKeyYOAXAWYPXYMIFX-UHFFFAOYSA-N
MW274.39 g/mol
LogP3.26
Rot. Bonds4

About 2-(cyclobutylmethylsulfanylmethyl)-8-methyl-3H-quinazolin-4-one

2-(cyclobutylmethylsulfanylmethyl)-8-methyl-3H-quinazolin-4-one (PubChem CID 159857248) has the molecular formula C15H18N2OS and a molecular weight of 274.39 g/mol. Its IUPAC name is 2-(cyclobutylmethylsulfanylmethyl)-8-methyl-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-(cyclobutylmethylsulfanylmethyl)-8-methyl-3H-quinazolin-4-one
PubChem CID159857248
Molecular FormulaC15H18N2OS
Molecular Weight274.39 g/mol
Exact Mass274.11
IUPAC Name2-(cyclobutylmethylsulfanylmethyl)-8-methyl-3H-quinazolin-4-one
SMILESCc1cccc2c(=O)[nH]c(CSCC3CCC3)nc12
InChIInChI=1S/C15H18N2OS/c1-10-4-2-7-12-14(10)16-13(17-15(12)18)9-19-8-11-5-3-6-11/h2,4,7,11H,3,5-6,8-9H2,1H3,(H,16,17,18)
InChIKeyYOAXAWYPXYMIFX-UHFFFAOYSA-N
XLogP3.26
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.39
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[4-(aminomethyl)cyclohexyl]sulfanylmethyl]-8-methyl-3H-quinazolin-4-one
CID 138696746
2-[[2-(2,2-dimethylbutyl)azetidin-3-yl]methylsulfanylmethyl]-8-methyl-3H-quinazolin-4-one
CID 167229953
2-[(4,4-dimethylcycloheptyl)sulfanylmethyl]-8-methyl-3H-quinazolin-4-one
CID 155428571
2-[[(1S,4R)-4-aminocycloheptyl]sulfanylmethyl]-8-methyl-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid
CID 138696754
2-(hydroxymethyl)-8-methyl-3H-quinazolin-4-one
CID 135726664
2-[[4-[(dimethylamino)methyl]cyclohexyl]sulfanylmethyl]-8-methyl-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid
CID 138696987
8-methyl-2-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-3H-quinazolin-4-one
CID 135739677
2-[[1-(3-hydroxypropyl)piperidin-4-yl]sulfanylmethyl]-8-methyl-3H-quinazolin-4-one
CID 142611388
2-[[1-(2-aminoacetyl)piperidin-4-yl]sulfanylmethyl]-8-methyl-3H-quinazolin-4-one;hydrochloride
CID 138697385
2-[[1-(3-aminopropyl)piperidin-4-yl]sulfanylmethyl]-8-methyl-3H-quinazolin-4-one
CID 138696319
2-cyclopropyl-8-methyl-3H-quinazolin-4-one
CID 137201441
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-8-methyl-3H-quinazolin-4-one
CID 135566578

Frequently Asked Questions

What is the IUPAC name of 2-(cyclobutylmethylsulfanylmethyl)-8-methyl-3H-quinazolin-4-one?
The IUPAC name of 2-(cyclobutylmethylsulfanylmethyl)-8-methyl-3H-quinazolin-4-one (CID 159857248) is 2-(cyclobutylmethylsulfanylmethyl)-8-methyl-3H-quinazolin-4-one.
What is the SMILES notation for 2-(cyclobutylmethylsulfanylmethyl)-8-methyl-3H-quinazolin-4-one?
The canonical SMILES for 2-(cyclobutylmethylsulfanylmethyl)-8-methyl-3H-quinazolin-4-one is Cc1cccc2c(=O)[nH]c(CSCC3CCC3)nc12.
What is the InChIKey of 2-(cyclobutylmethylsulfanylmethyl)-8-methyl-3H-quinazolin-4-one?
The InChIKey is YOAXAWYPXYMIFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2OS/c1-10-4-2-7-12-14(10)16-13(17-15(12)18)9-19-8-11-5-3-6-11/h2,4,7,11H,3,5-6,8-9H2,1H3,(H,16,17,18).
What are the key properties of 2-(cyclobutylmethylsulfanylmethyl)-8-methyl-3H-quinazolin-4-one?
2-(cyclobutylmethylsulfanylmethyl)-8-methyl-3H-quinazolin-4-one has a molecular weight of 274.39 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclobutylmethylsulfanylmethyl)-8-methyl-3H-quinazolin-4-one is sourced from PubChem (CID 159857248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).