2-[(4-methylphenyl)sulfanylmethyl]-7,8-dihydro-6H-quinazolin-5-one

C16H16N2OS — CID 66064246

IUPAC2-[(4-methylphenyl)sulfanylmethyl]-7,8-dihydro-6H-quinazolin-5-one
SMILESCc1ccc(SCc2ncc3c(n2)CCCC3=O)cc1
InChIInChI=1S/C16H16N2OS/c1-11-5-7-12(8-6-11)20-10-16-17-9-13-14(18-16)3-2-4-15(13)19/h5-9H,2-4,10H2,1H3
InChIKeyBZWSDSASHYRRPX-UHFFFAOYSA-N
MW284.38 g/mol
LogP3.60
Rot. Bonds3

About 2-[(4-methylphenyl)sulfanylmethyl]-7,8-dihydro-6H-quinazolin-5-one

2-[(4-methylphenyl)sulfanylmethyl]-7,8-dihydro-6H-quinazolin-5-one (PubChem CID 66064246) has the molecular formula C16H16N2OS and a molecular weight of 284.38 g/mol. Its IUPAC name is 2-[(4-methylphenyl)sulfanylmethyl]-7,8-dihydro-6H-quinazolin-5-one.

Molecular Properties

Compound Name2-[(4-methylphenyl)sulfanylmethyl]-7,8-dihydro-6H-quinazolin-5-one
PubChem CID66064246
Molecular FormulaC16H16N2OS
Molecular Weight284.38 g/mol
Exact Mass284.10
IUPAC Name2-[(4-methylphenyl)sulfanylmethyl]-7,8-dihydro-6H-quinazolin-5-one
SMILESCc1ccc(SCc2ncc3c(n2)CCCC3=O)cc1
InChIInChI=1S/C16H16N2OS/c1-11-5-7-12(8-6-11)20-10-16-17-9-13-14(18-16)3-2-4-15(13)19/h5-9H,2-4,10H2,1H3
InChIKeyBZWSDSASHYRRPX-UHFFFAOYSA-N
XLogP3.60
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylphenyl)sulfanylmethyl]-7,8-dihydro-6H-quinazolin-5-one?
The IUPAC name of 2-[(4-methylphenyl)sulfanylmethyl]-7,8-dihydro-6H-quinazolin-5-one (CID 66064246) is 2-[(4-methylphenyl)sulfanylmethyl]-7,8-dihydro-6H-quinazolin-5-one.
What is the SMILES notation for 2-[(4-methylphenyl)sulfanylmethyl]-7,8-dihydro-6H-quinazolin-5-one?
The canonical SMILES for 2-[(4-methylphenyl)sulfanylmethyl]-7,8-dihydro-6H-quinazolin-5-one is Cc1ccc(SCc2ncc3c(n2)CCCC3=O)cc1.
What is the InChIKey of 2-[(4-methylphenyl)sulfanylmethyl]-7,8-dihydro-6H-quinazolin-5-one?
The InChIKey is BZWSDSASHYRRPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2OS/c1-11-5-7-12(8-6-11)20-10-16-17-9-13-14(18-16)3-2-4-15(13)19/h5-9H,2-4,10H2,1H3.
What are the key properties of 2-[(4-methylphenyl)sulfanylmethyl]-7,8-dihydro-6H-quinazolin-5-one?
2-[(4-methylphenyl)sulfanylmethyl]-7,8-dihydro-6H-quinazolin-5-one has a molecular weight of 284.38 g/mol, XLogP of 3.60, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylphenyl)sulfanylmethyl]-7,8-dihydro-6H-quinazolin-5-one is sourced from PubChem (CID 66064246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).