2-benzylsulfanyl-3H-quinazolin-4-one

C15H12N2OS — CID 135408573

IUPAC2-benzylsulfanyl-3H-quinazolin-4-one
SMILESO=c1[nH]c(SCc2ccccc2)nc2ccccc12
InChIInChI=1S/C15H12N2OS/c18-14-12-8-4-5-9-13(12)16-15(17-14)19-10-11-6-2-1-3-7-11/h1-9H,10H2,(H,16,17,18)
InChIKeyUGTCWCXNSKYVOL-UHFFFAOYSA-N
MW268.34 g/mol
LogP3.22
Rot. Bonds3

About 2-benzylsulfanyl-3H-quinazolin-4-one

2-benzylsulfanyl-3H-quinazolin-4-one (PubChem CID 135408573) has the molecular formula C15H12N2OS and a molecular weight of 268.34 g/mol. Its IUPAC name is 2-benzylsulfanyl-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-benzylsulfanyl-3H-quinazolin-4-one
PubChem CID135408573
Molecular FormulaC15H12N2OS
Molecular Weight268.34 g/mol
Exact Mass268.07
IUPAC Name2-benzylsulfanyl-3H-quinazolin-4-one
SMILESO=c1[nH]c(SCc2ccccc2)nc2ccccc12
InChIInChI=1S/C15H12N2OS/c18-14-12-8-4-5-9-13(12)16-15(17-14)19-10-11-6-2-1-3-7-11/h1-9H,10H2,(H,16,17,18)
InChIKeyUGTCWCXNSKYVOL-UHFFFAOYSA-N
XLogP3.22
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4(1H)-Quinazolinone
CID 135408753
2-Amino-3,4-dihydroquinazolin-4-one
CID 135403814
2-Phenyl-4(3H)-Quinazolinone
CID 135400456
Glycosminine
CID 135426527
3-(2,6-difluorophenyl)-2-(methylthio)quinazolin-4(3H)-one
CID 25229546
2-(4-Aminophenyl)-3,4-Dihydroquinazolin-4-One
CID 135416131
2-(4-Methylphenyl)quinazolin-4(3H)-one
CID 135452109
2-((2-piperidin-1-ylethyl)thio)quinazolin-4(3H)-one
CID 135520446
2-Benzylsulfanyl-3-phenylquinazolin-4-one
CID 806148
(4-Hydroxy-quinazolin-2-ylsulfanyl)-acetic acid
CID 135409719
Bis-quinazolinone 5
CID 145996538
N-cyclohexyl-2-[(4-oxo-1H-quinazolin-2-yl)sulfanyl]acetamide
CID 135408823

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-3H-quinazolin-4-one?
The IUPAC name of 2-benzylsulfanyl-3H-quinazolin-4-one (CID 135408573) is 2-benzylsulfanyl-3H-quinazolin-4-one.
What is the SMILES notation for 2-benzylsulfanyl-3H-quinazolin-4-one?
The canonical SMILES for 2-benzylsulfanyl-3H-quinazolin-4-one is O=c1[nH]c(SCc2ccccc2)nc2ccccc12.
What is the InChIKey of 2-benzylsulfanyl-3H-quinazolin-4-one?
The InChIKey is UGTCWCXNSKYVOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2OS/c18-14-12-8-4-5-9-13(12)16-15(17-14)19-10-11-6-2-1-3-7-11/h1-9H,10H2,(H,16,17,18).
What are the key properties of 2-benzylsulfanyl-3H-quinazolin-4-one?
2-benzylsulfanyl-3H-quinazolin-4-one has a molecular weight of 268.34 g/mol, XLogP of 3.22, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-3H-quinazolin-4-one is sourced from PubChem (CID 135408573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).