7,7-dimethyl-2-(phenylsulfanylmethyl)-6,8-dihydroquinazolin-5-one

C17H18N2OS — CID 65143399

IUPAC7,7-dimethyl-2-(phenylsulfanylmethyl)-6,8-dihydroquinazolin-5-one
SMILESCC1(C)CC(=O)c2cnc(CSc3ccccc3)nc2C1
InChIInChI=1S/C17H18N2OS/c1-17(2)8-14-13(15(20)9-17)10-18-16(19-14)11-21-12-6-4-3-5-7-12/h3-7,10H,8-9,11H2,1-2H3
InChIKeyYHBXBTPMRFXQJX-UHFFFAOYSA-N
MW298.41 g/mol
LogP3.92
Rot. Bonds3

About 7,7-dimethyl-2-(phenylsulfanylmethyl)-6,8-dihydroquinazolin-5-one

7,7-dimethyl-2-(phenylsulfanylmethyl)-6,8-dihydroquinazolin-5-one (PubChem CID 65143399) has the molecular formula C17H18N2OS and a molecular weight of 298.41 g/mol. Its IUPAC name is 7,7-dimethyl-2-(phenylsulfanylmethyl)-6,8-dihydroquinazolin-5-one.

Molecular Properties

Compound Name7,7-dimethyl-2-(phenylsulfanylmethyl)-6,8-dihydroquinazolin-5-one
PubChem CID65143399
Molecular FormulaC17H18N2OS
Molecular Weight298.41 g/mol
Exact Mass298.11
IUPAC Name7,7-dimethyl-2-(phenylsulfanylmethyl)-6,8-dihydroquinazolin-5-one
SMILESCC1(C)CC(=O)c2cnc(CSc3ccccc3)nc2C1
InChIInChI=1S/C17H18N2OS/c1-17(2)8-14-13(15(20)9-17)10-18-16(19-14)11-21-12-6-4-3-5-7-12/h3-7,10H,8-9,11H2,1-2H3
InChIKeyYHBXBTPMRFXQJX-UHFFFAOYSA-N
XLogP3.92
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

7,7-dimethyl-2-(2-methylpropylsulfanylmethyl)-6,8-dihydroquinazolin-5-one
CID 65137502
7,7-dimethyl-2-(methylsulfonylmethyl)-6,8-dihydroquinazolin-5-one
CID 62474010
2-[2-(diethylamino)ethyl]-7,7-dimethyl-6,8-dihydroquinazolin-5-one
CID 62009664
2-[(3-chlorophenyl)methyl]-7,7-dimethyl-6,8-dihydroquinazolin-5-one
CID 62007871
2-(2-ethylphenyl)-7,7-dimethyl-6,8-dihydroquinazolin-5-one
CID 62391065
2-[(4-methylphenyl)sulfanylmethyl]-7,8-dihydro-6H-quinazolin-5-one
CID 66064246
7,7-dimethyl-2-(2,2,2-trifluoroethoxymethyl)-6,8-dihydroquinazolin-5-one
CID 103476133
2-[(3-fluorophenyl)sulfanylmethyl]-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-5-one
CID 107384747
3,5,5-trimethyl-2-(phenylsulfanylmethyl)cyclohex-2-en-1-one
CID 15673983
1-(7,7-dimethyl-5-oxo-6,8-dihydroquinazolin-2-yl)-3-phenylurea
CID 972826
2-benzyl-7,7-dimethyl-6,8-dihydroquinolin-5-one;hydrochloride
CID 69040452
2-(5-fluoro-2-pyridinyl)-7,7-dimethyl-6,8-dihydroquinazolin-5-one
CID 79713618

Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-2-(phenylsulfanylmethyl)-6,8-dihydroquinazolin-5-one?
The IUPAC name of 7,7-dimethyl-2-(phenylsulfanylmethyl)-6,8-dihydroquinazolin-5-one (CID 65143399) is 7,7-dimethyl-2-(phenylsulfanylmethyl)-6,8-dihydroquinazolin-5-one.
What is the SMILES notation for 7,7-dimethyl-2-(phenylsulfanylmethyl)-6,8-dihydroquinazolin-5-one?
The canonical SMILES for 7,7-dimethyl-2-(phenylsulfanylmethyl)-6,8-dihydroquinazolin-5-one is CC1(C)CC(=O)c2cnc(CSc3ccccc3)nc2C1.
What is the InChIKey of 7,7-dimethyl-2-(phenylsulfanylmethyl)-6,8-dihydroquinazolin-5-one?
The InChIKey is YHBXBTPMRFXQJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2OS/c1-17(2)8-14-13(15(20)9-17)10-18-16(19-14)11-21-12-6-4-3-5-7-12/h3-7,10H,8-9,11H2,1-2H3.
What are the key properties of 7,7-dimethyl-2-(phenylsulfanylmethyl)-6,8-dihydroquinazolin-5-one?
7,7-dimethyl-2-(phenylsulfanylmethyl)-6,8-dihydroquinazolin-5-one has a molecular weight of 298.41 g/mol, XLogP of 3.92, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyl-2-(phenylsulfanylmethyl)-6,8-dihydroquinazolin-5-one is sourced from PubChem (CID 65143399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).