(8E)-4-(4-bromophenyl)-8-[(4-bromophenyl)methylidene]-2-methylsulfanyl-4,5,6,7-tetrahydro-1H-quinazoline

C22H20Br2N2S — CID 6149540

IUPAC(8E)-4-(4-bromophenyl)-8-[(4-bromophenyl)methylidene]-2-methylsulfanyl-4,5,6,7-tetrahydro-1H-quinazoline
SMILESCSC1=NC(c2ccc(Br)cc2)C2=C(N1)/C(=C/c1ccc(Br)cc1)CCC2
InChIInChI=1S/C22H20Br2N2S/c1-27-22-25-20(15-7-11-18(24)12-8-15)19-4-2-3-16(21(19)26-22)13-14-5-9-17(23)10-6-14/h5-13,20H,2-4H2,1H3,(H,25,26)/b16-13+
InChIKeyGTFWDVYVSZMRMF-DTQAZKPQSA-N
MW504.29 g/mol
LogP7.10
Rot. Bonds2

About (8E)-4-(4-bromophenyl)-8-[(4-bromophenyl)methylidene]-2-methylsulfanyl-4,5,6,7-tetrahydro-1H-quinazoline

(8E)-4-(4-bromophenyl)-8-[(4-bromophenyl)methylidene]-2-methylsulfanyl-4,5,6,7-tetrahydro-1H-quinazoline (PubChem CID 6149540) has the molecular formula C22H20Br2N2S and a molecular weight of 504.29 g/mol. Its IUPAC name is (8E)-4-(4-bromophenyl)-8-[(4-bromophenyl)methylidene]-2-methylsulfanyl-4,5,6,7-tetrahydro-1H-quinazoline.

Molecular Properties

Compound Name(8E)-4-(4-bromophenyl)-8-[(4-bromophenyl)methylidene]-2-methylsulfanyl-4,5,6,7-tetrahydro-1H-quinazoline
PubChem CID6149540
Molecular FormulaC22H20Br2N2S
Molecular Weight504.29 g/mol
Exact Mass501.97
IUPAC Name(8E)-4-(4-bromophenyl)-8-[(4-bromophenyl)methylidene]-2-methylsulfanyl-4,5,6,7-tetrahydro-1H-quinazoline
SMILESCSC1=NC(c2ccc(Br)cc2)C2=C(N1)/C(=C/c1ccc(Br)cc1)CCC2
InChIInChI=1S/C22H20Br2N2S/c1-27-22-25-20(15-7-11-18(24)12-8-15)19-4-2-3-16(21(19)26-22)13-14-5-9-17(23)10-6-14/h5-13,20H,2-4H2,1H3,(H,25,26)/b16-13+
InChIKeyGTFWDVYVSZMRMF-DTQAZKPQSA-N
XLogP7.10
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.29
LogP ≤ 57.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (8E)-4-(4-bromophenyl)-8-[(4-bromophenyl)methylidene]-2-methylsulfanyl-4,5,6,7-tetrahydro-1H-quinazoline?
The IUPAC name of (8E)-4-(4-bromophenyl)-8-[(4-bromophenyl)methylidene]-2-methylsulfanyl-4,5,6,7-tetrahydro-1H-quinazoline (CID 6149540) is (8E)-4-(4-bromophenyl)-8-[(4-bromophenyl)methylidene]-2-methylsulfanyl-4,5,6,7-tetrahydro-1H-quinazoline.
What is the SMILES notation for (8E)-4-(4-bromophenyl)-8-[(4-bromophenyl)methylidene]-2-methylsulfanyl-4,5,6,7-tetrahydro-1H-quinazoline?
The canonical SMILES for (8E)-4-(4-bromophenyl)-8-[(4-bromophenyl)methylidene]-2-methylsulfanyl-4,5,6,7-tetrahydro-1H-quinazoline is CSC1=NC(c2ccc(Br)cc2)C2=C(N1)/C(=C/c1ccc(Br)cc1)CCC2.
What is the InChIKey of (8E)-4-(4-bromophenyl)-8-[(4-bromophenyl)methylidene]-2-methylsulfanyl-4,5,6,7-tetrahydro-1H-quinazoline?
The InChIKey is GTFWDVYVSZMRMF-DTQAZKPQSA-N. The full InChI is InChI=1S/C22H20Br2N2S/c1-27-22-25-20(15-7-11-18(24)12-8-15)19-4-2-3-16(21(19)26-22)13-14-5-9-17(23)10-6-14/h5-13,20H,2-4H2,1H3,(H,25,26)/b16-13+.
What are the key properties of (8E)-4-(4-bromophenyl)-8-[(4-bromophenyl)methylidene]-2-methylsulfanyl-4,5,6,7-tetrahydro-1H-quinazoline?
(8E)-4-(4-bromophenyl)-8-[(4-bromophenyl)methylidene]-2-methylsulfanyl-4,5,6,7-tetrahydro-1H-quinazoline has a molecular weight of 504.29 g/mol, XLogP of 7.10, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8E)-4-(4-bromophenyl)-8-[(4-bromophenyl)methylidene]-2-methylsulfanyl-4,5,6,7-tetrahydro-1H-quinazoline is sourced from PubChem (CID 6149540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).