3-(4-bromophenyl)-2-methylsulfanyl-4H-quinazoline bromide

C15H13Br2N2S- — CID 45109748

IUPAC3-(4-bromophenyl)-2-methylsulfanyl-4H-quinazoline bromide
SMILESCSC1=Nc2ccccc2CN1c1ccc(Br)cc1.[Br-]
InChIInChI=1S/C15H13BrN2S.BrH/c1-19-15-17-14-5-3-2-4-11(14)10-18(15)13-8-6-12(16)7-9-13;/h2-9H,10H2,1H3;1H/p-1
InChIKeyJMLKLBWFCHBNQN-UHFFFAOYSA-M
MW413.16 g/mol
LogP1.82
Rot. Bonds1

About 3-(4-bromophenyl)-2-methylsulfanyl-4H-quinazoline bromide

3-(4-bromophenyl)-2-methylsulfanyl-4H-quinazoline bromide (PubChem CID 45109748) has the molecular formula C15H13Br2N2S- and a molecular weight of 413.16 g/mol. Its IUPAC name is 3-(4-bromophenyl)-2-methylsulfanyl-4H-quinazoline bromide.

Molecular Properties

Compound Name3-(4-bromophenyl)-2-methylsulfanyl-4H-quinazoline bromide
PubChem CID45109748
Molecular FormulaC15H13Br2N2S-
Molecular Weight413.16 g/mol
Exact Mass410.92
IUPAC Name3-(4-bromophenyl)-2-methylsulfanyl-4H-quinazoline bromide
SMILESCSC1=Nc2ccccc2CN1c1ccc(Br)cc1.[Br-]
InChIInChI=1S/C15H13BrN2S.BrH/c1-19-15-17-14-5-3-2-4-11(14)10-18(15)13-8-6-12(16)7-9-13;/h2-9H,10H2,1H3;1H/p-1
InChIKeyJMLKLBWFCHBNQN-UHFFFAOYSA-M
XLogP1.82
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.16
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-(4-bromophenyl)-2-methylsulfanyl-4H-quinazoline bromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-2-methylsulfanyl-4H-quinazoline bromide?
The IUPAC name of 3-(4-bromophenyl)-2-methylsulfanyl-4H-quinazoline bromide (CID 45109748) is 3-(4-bromophenyl)-2-methylsulfanyl-4H-quinazoline bromide.
What is the SMILES notation for 3-(4-bromophenyl)-2-methylsulfanyl-4H-quinazoline bromide?
The canonical SMILES for 3-(4-bromophenyl)-2-methylsulfanyl-4H-quinazoline bromide is CSC1=Nc2ccccc2CN1c1ccc(Br)cc1.[Br-].
What is the InChIKey of 3-(4-bromophenyl)-2-methylsulfanyl-4H-quinazoline bromide?
The InChIKey is JMLKLBWFCHBNQN-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H13BrN2S.BrH/c1-19-15-17-14-5-3-2-4-11(14)10-18(15)13-8-6-12(16)7-9-13;/h2-9H,10H2,1H3;1H/p-1.
What are the key properties of 3-(4-bromophenyl)-2-methylsulfanyl-4H-quinazoline bromide?
3-(4-bromophenyl)-2-methylsulfanyl-4H-quinazoline bromide has a molecular weight of 413.16 g/mol, XLogP of 1.82, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-2-methylsulfanyl-4H-quinazoline bromide is sourced from PubChem (CID 45109748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).