4-(3,5-dibromo-4-methoxyphenyl)-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one

C15H14Br2N2O2S — CID 110529662

IUPAC4-(3,5-dibromo-4-methoxyphenyl)-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one
SMILESCOc1c(Br)cc(C2NC(=S)NC3=C2C(=O)CCC3)cc1Br
InChIInChI=1S/C15H14Br2N2O2S/c1-21-14-8(16)5-7(6-9(14)17)13-12-10(18-15(22)19-13)3-2-4-11(12)20/h5-6,13H,2-4H2,1H3,(H2,18,19,22)
InChIKeyBGMQCSJRGXFVCS-UHFFFAOYSA-N
MW446.16 g/mol
LogP3.75
Rot. Bonds2

About 4-(3,5-dibromo-4-methoxyphenyl)-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one

4-(3,5-dibromo-4-methoxyphenyl)-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one (PubChem CID 110529662) has the molecular formula C15H14Br2N2O2S and a molecular weight of 446.16 g/mol. Its IUPAC name is 4-(3,5-dibromo-4-methoxyphenyl)-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one.

Molecular Properties

Compound Name4-(3,5-dibromo-4-methoxyphenyl)-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one
PubChem CID110529662
Molecular FormulaC15H14Br2N2O2S
Molecular Weight446.16 g/mol
Exact Mass443.91
IUPAC Name4-(3,5-dibromo-4-methoxyphenyl)-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one
SMILESCOc1c(Br)cc(C2NC(=S)NC3=C2C(=O)CCC3)cc1Br
InChIInChI=1S/C15H14Br2N2O2S/c1-21-14-8(16)5-7(6-9(14)17)13-12-10(18-15(22)19-13)3-2-4-11(12)20/h5-6,13H,2-4H2,1H3,(H2,18,19,22)
InChIKeyBGMQCSJRGXFVCS-UHFFFAOYSA-N
XLogP3.75
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.16
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dibromo-4-methoxyphenyl)-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one?
The IUPAC name of 4-(3,5-dibromo-4-methoxyphenyl)-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one (CID 110529662) is 4-(3,5-dibromo-4-methoxyphenyl)-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one.
What is the SMILES notation for 4-(3,5-dibromo-4-methoxyphenyl)-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one?
The canonical SMILES for 4-(3,5-dibromo-4-methoxyphenyl)-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one is COc1c(Br)cc(C2NC(=S)NC3=C2C(=O)CCC3)cc1Br.
What is the InChIKey of 4-(3,5-dibromo-4-methoxyphenyl)-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one?
The InChIKey is BGMQCSJRGXFVCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14Br2N2O2S/c1-21-14-8(16)5-7(6-9(14)17)13-12-10(18-15(22)19-13)3-2-4-11(12)20/h5-6,13H,2-4H2,1H3,(H2,18,19,22).
What are the key properties of 4-(3,5-dibromo-4-methoxyphenyl)-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one?
4-(3,5-dibromo-4-methoxyphenyl)-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one has a molecular weight of 446.16 g/mol, XLogP of 3.75, 2 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-methoxyphenyl)-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one is sourced from PubChem (CID 110529662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).