3-methyl-2-(2-methylprop-2-enylsulfanyl)quinazolin-4-one

C13H14N2OS — CID 2980541

IUPAC3-methyl-2-(2-methylprop-2-enylsulfanyl)quinazolin-4-one
SMILESC=C(C)CSc1nc2ccccc2c(=O)n1C
InChIInChI=1S/C13H14N2OS/c1-9(2)8-17-13-14-11-7-5-4-6-10(11)12(16)15(13)3/h4-7H,1,8H2,2-3H3
InChIKeyRVIXZXIPVVOLML-UHFFFAOYSA-N
MW246.33 g/mol
LogP2.60
Rot. Bonds3

About 3-methyl-2-(2-methylprop-2-enylsulfanyl)quinazolin-4-one

3-methyl-2-(2-methylprop-2-enylsulfanyl)quinazolin-4-one (PubChem CID 2980541) has the molecular formula C13H14N2OS and a molecular weight of 246.33 g/mol. Its IUPAC name is 3-methyl-2-(2-methylprop-2-enylsulfanyl)quinazolin-4-one.

Molecular Properties

Compound Name3-methyl-2-(2-methylprop-2-enylsulfanyl)quinazolin-4-one
PubChem CID2980541
Molecular FormulaC13H14N2OS
Molecular Weight246.33 g/mol
Exact Mass246.08
IUPAC Name3-methyl-2-(2-methylprop-2-enylsulfanyl)quinazolin-4-one
SMILESC=C(C)CSc1nc2ccccc2c(=O)n1C
InChIInChI=1S/C13H14N2OS/c1-9(2)8-17-13-14-11-7-5-4-6-10(11)12(16)15(13)3/h4-7H,1,8H2,2-3H3
InChIKeyRVIXZXIPVVOLML-UHFFFAOYSA-N
XLogP2.60
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.33
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(3-hydroxypropyl)-2-(2-methylprop-2-enylsulfanyl)quinazolin-4-one
CID 47095161
3-(3-methylbutyl)-2-(2-methylprop-2-enylsulfanyl)quinazolin-4-one
CID 112777878
3-methyl-2-prop-2-enylsulfanylquinazolin-4-one
CID 2138889
N-ethyl-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 3895819
2-[(3-methyl-4-oxoquinazolin-2-yl)sulfanylmethyl]isoindole-1,3-dione
CID 3289330
2-(3-methyl-4-oxoquinazolin-2-yl)sulfanyl-N,N-di(propan-2-yl)acetamide
CID 3505299
2-(3-methyl-4-oxoquinazolin-2-yl)sulfanyl-N-prop-2-enylacetamide
CID 3149105
N-(3-methylbutan-2-yl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 51140960
3-methyl-2-(2-oxo-2-phenothiazin-10-ylethyl)sulfanylquinazolin-4-one
CID 2624307
3-methyl-2-[2-oxo-2-(4-phenoxyphenyl)ethyl]sulfanylquinazolin-4-one
CID 38834210
N-[3-[2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetyl]phenyl]acetamide
CID 39860948
N-(2,6-diethylphenyl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 7421338

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(2-methylprop-2-enylsulfanyl)quinazolin-4-one?
The IUPAC name of 3-methyl-2-(2-methylprop-2-enylsulfanyl)quinazolin-4-one (CID 2980541) is 3-methyl-2-(2-methylprop-2-enylsulfanyl)quinazolin-4-one.
What is the SMILES notation for 3-methyl-2-(2-methylprop-2-enylsulfanyl)quinazolin-4-one?
The canonical SMILES for 3-methyl-2-(2-methylprop-2-enylsulfanyl)quinazolin-4-one is C=C(C)CSc1nc2ccccc2c(=O)n1C.
What is the InChIKey of 3-methyl-2-(2-methylprop-2-enylsulfanyl)quinazolin-4-one?
The InChIKey is RVIXZXIPVVOLML-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2OS/c1-9(2)8-17-13-14-11-7-5-4-6-10(11)12(16)15(13)3/h4-7H,1,8H2,2-3H3.
What are the key properties of 3-methyl-2-(2-methylprop-2-enylsulfanyl)quinazolin-4-one?
3-methyl-2-(2-methylprop-2-enylsulfanyl)quinazolin-4-one has a molecular weight of 246.33 g/mol, XLogP of 2.60, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(2-methylprop-2-enylsulfanyl)quinazolin-4-one is sourced from PubChem (CID 2980541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).