4-(3,5-dibromo-4-hydroxyphenyl)-1-methyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one

C15H14Br2N2O2S — CID 110529170

IUPAC4-(3,5-dibromo-4-hydroxyphenyl)-1-methyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one
SMILESCN1C(=S)NC(c2cc(Br)c(O)c(Br)c2)C2=C1CCCC2=O
InChIInChI=1S/C15H14Br2N2O2S/c1-19-10-3-2-4-11(20)12(10)13(18-15(19)22)7-5-8(16)14(21)9(17)6-7/h5-6,13,21H,2-4H2,1H3,(H,18,22)
InChIKeyXVIHTXRCVTXIEE-UHFFFAOYSA-N
MW446.16 g/mol
LogP3.79
Rot. Bonds1

About 4-(3,5-dibromo-4-hydroxyphenyl)-1-methyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one

4-(3,5-dibromo-4-hydroxyphenyl)-1-methyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one (PubChem CID 110529170) has the molecular formula C15H14Br2N2O2S and a molecular weight of 446.16 g/mol. Its IUPAC name is 4-(3,5-dibromo-4-hydroxyphenyl)-1-methyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one.

Molecular Properties

Compound Name4-(3,5-dibromo-4-hydroxyphenyl)-1-methyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one
PubChem CID110529170
Molecular FormulaC15H14Br2N2O2S
Molecular Weight446.16 g/mol
Exact Mass443.91
IUPAC Name4-(3,5-dibromo-4-hydroxyphenyl)-1-methyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one
SMILESCN1C(=S)NC(c2cc(Br)c(O)c(Br)c2)C2=C1CCCC2=O
InChIInChI=1S/C15H14Br2N2O2S/c1-19-10-3-2-4-11(20)12(10)13(18-15(19)22)7-5-8(16)14(21)9(17)6-7/h5-6,13,21H,2-4H2,1H3,(H,18,22)
InChIKeyXVIHTXRCVTXIEE-UHFFFAOYSA-N
XLogP3.79
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.16
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(3,5-dibromo-2-hydroxyphenyl)-1-methyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one
CID 110529172
4-(3-bromo-5-ethoxy-4-propoxyphenyl)-1-methyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one
CID 110529202
4-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)-1-methyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one
CID 110528795
1-methyl-4-(3-phenylmethoxyphenyl)-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one
CID 110528892
[4-(1-methyl-5-oxo-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-4-yl)phenyl] 4-fluorobenzoate
CID 110529068
1-methyl-4-(4-pentoxyphenyl)-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one
CID 110528799
4-(3-methoxy-4-propan-2-yloxyphenyl)-1-methyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one
CID 110528803
1-[6-(3,5-dibromo-4-hydroxyphenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone
CID 110529169
4-(3-chloro-5-ethoxy-4-methoxyphenyl)-1-methyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one
CID 110528907
4-(2-bromo-3,4-dimethoxyphenyl)-1-methyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one
CID 110529074
4-[2-[(4-bromophenyl)methoxy]phenyl]-1-methyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one
CID 110529212
4-(3-bromo-4-ethoxyphenyl)-1-ethyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one
CID 110528548

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dibromo-4-hydroxyphenyl)-1-methyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one?
The IUPAC name of 4-(3,5-dibromo-4-hydroxyphenyl)-1-methyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one (CID 110529170) is 4-(3,5-dibromo-4-hydroxyphenyl)-1-methyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one.
What is the SMILES notation for 4-(3,5-dibromo-4-hydroxyphenyl)-1-methyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one?
The canonical SMILES for 4-(3,5-dibromo-4-hydroxyphenyl)-1-methyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one is CN1C(=S)NC(c2cc(Br)c(O)c(Br)c2)C2=C1CCCC2=O.
What is the InChIKey of 4-(3,5-dibromo-4-hydroxyphenyl)-1-methyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one?
The InChIKey is XVIHTXRCVTXIEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14Br2N2O2S/c1-19-10-3-2-4-11(20)12(10)13(18-15(19)22)7-5-8(16)14(21)9(17)6-7/h5-6,13,21H,2-4H2,1H3,(H,18,22).
What are the key properties of 4-(3,5-dibromo-4-hydroxyphenyl)-1-methyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one?
4-(3,5-dibromo-4-hydroxyphenyl)-1-methyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one has a molecular weight of 446.16 g/mol, XLogP of 3.79, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dibromo-4-hydroxyphenyl)-1-methyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one is sourced from PubChem (CID 110529170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).