4-[4-[(4-bromophenyl)methoxy]phenyl]-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one

C21H19BrN2O2S — CID 110529654

IUPAC4-[4-[(4-bromophenyl)methoxy]phenyl]-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one
SMILESO=C1CCCC2=C1C(c1ccc(OCc3ccc(Br)cc3)cc1)NC(=S)N2
InChIInChI=1S/C21H19BrN2O2S/c22-15-8-4-13(5-9-15)12-26-16-10-6-14(7-11-16)20-19-17(23-21(27)24-20)2-1-3-18(19)25/h4-11,20H,1-3,12H2,(H2,23,24,27)
InChIKeyOGWSIMZFUKSYIL-UHFFFAOYSA-N
MW443.37 g/mol
LogP4.55
Rot. Bonds4

About 4-[4-[(4-bromophenyl)methoxy]phenyl]-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one

4-[4-[(4-bromophenyl)methoxy]phenyl]-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one (PubChem CID 110529654) has the molecular formula C21H19BrN2O2S and a molecular weight of 443.37 g/mol. Its IUPAC name is 4-[4-[(4-bromophenyl)methoxy]phenyl]-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one.

Molecular Properties

Compound Name4-[4-[(4-bromophenyl)methoxy]phenyl]-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one
PubChem CID110529654
Molecular FormulaC21H19BrN2O2S
Molecular Weight443.37 g/mol
Exact Mass442.04
IUPAC Name4-[4-[(4-bromophenyl)methoxy]phenyl]-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one
SMILESO=C1CCCC2=C1C(c1ccc(OCc3ccc(Br)cc3)cc1)NC(=S)N2
InChIInChI=1S/C21H19BrN2O2S/c22-15-8-4-13(5-9-15)12-26-16-10-6-14(7-11-16)20-19-17(23-21(27)24-20)2-1-3-18(19)25/h4-11,20H,1-3,12H2,(H2,23,24,27)
InChIKeyOGWSIMZFUKSYIL-UHFFFAOYSA-N
XLogP4.55
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.37
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[4-[(4-bromophenyl)methoxy]phenyl]-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one with MolForge

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Related Compounds

9-[4-[(4-fluorophenyl)methoxy]phenyl]-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione
CID 5104099
4-(3,5-dibromo-4-methoxyphenyl)-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one
CID 110529662
9-[4-[(4-bromophenyl)methoxy]-3,5-dichlorophenyl]-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione
CID 126053361
4-[4-[(4-methylphenyl)methoxy]phenyl]-1-propyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one
CID 110528099
(6R)-6-(4-bromophenyl)-2,3-dimethyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 7084841
4-(3-methoxy-2-phenylmethoxyphenyl)-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one
CID 110529470
4-[2-[(3,4-dichlorophenyl)methoxy]phenyl]-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one
CID 110529624
(4R)-4-(2-bromo-5-hydroxyphenyl)-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one
CID 71717132
4-(3-bromo-4-ethoxy-5-methoxyphenyl)-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one
CID 110529561
(4S)-4-(4-ethylphenyl)-1,3,4,6,7,8-hexahydroquinazoline-2,5-dione
CID 756989
(4S)-2-amino-4-[4-[(4-bromophenyl)methoxy]phenyl]-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 126141587
(4R)-4-(3-fluorophenyl)-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one
CID 757024

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(4-bromophenyl)methoxy]phenyl]-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one?
The IUPAC name of 4-[4-[(4-bromophenyl)methoxy]phenyl]-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one (CID 110529654) is 4-[4-[(4-bromophenyl)methoxy]phenyl]-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one.
What is the SMILES notation for 4-[4-[(4-bromophenyl)methoxy]phenyl]-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one?
The canonical SMILES for 4-[4-[(4-bromophenyl)methoxy]phenyl]-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one is O=C1CCCC2=C1C(c1ccc(OCc3ccc(Br)cc3)cc1)NC(=S)N2.
What is the InChIKey of 4-[4-[(4-bromophenyl)methoxy]phenyl]-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one?
The InChIKey is OGWSIMZFUKSYIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrN2O2S/c22-15-8-4-13(5-9-15)12-26-16-10-6-14(7-11-16)20-19-17(23-21(27)24-20)2-1-3-18(19)25/h4-11,20H,1-3,12H2,(H2,23,24,27).
What are the key properties of 4-[4-[(4-bromophenyl)methoxy]phenyl]-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one?
4-[4-[(4-bromophenyl)methoxy]phenyl]-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one has a molecular weight of 443.37 g/mol, XLogP of 4.55, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(4-bromophenyl)methoxy]phenyl]-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one is sourced from PubChem (CID 110529654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).