4-[(3-bromo-4-methoxyphenyl)methylsulfanyl]quinazoline

C16H13BrN2OS — CID 60675179

IUPAC4-[(3-bromo-4-methoxyphenyl)methylsulfanyl]quinazoline
SMILESCOc1ccc(CSc2ncnc3ccccc23)cc1Br
InChIInChI=1S/C16H13BrN2OS/c1-20-15-7-6-11(8-13(15)17)9-21-16-12-4-2-3-5-14(12)18-10-19-16/h2-8,10H,9H2,1H3
InChIKeyRSUHBSGBANZHAO-UHFFFAOYSA-N
MW361.26 g/mol
LogP4.69
Rot. Bonds4

About 4-[(3-bromo-4-methoxyphenyl)methylsulfanyl]quinazoline

4-[(3-bromo-4-methoxyphenyl)methylsulfanyl]quinazoline (PubChem CID 60675179) has the molecular formula C16H13BrN2OS and a molecular weight of 361.26 g/mol. Its IUPAC name is 4-[(3-bromo-4-methoxyphenyl)methylsulfanyl]quinazoline.

Molecular Properties

Compound Name4-[(3-bromo-4-methoxyphenyl)methylsulfanyl]quinazoline
PubChem CID60675179
Molecular FormulaC16H13BrN2OS
Molecular Weight361.26 g/mol
Exact Mass359.99
IUPAC Name4-[(3-bromo-4-methoxyphenyl)methylsulfanyl]quinazoline
SMILESCOc1ccc(CSc2ncnc3ccccc23)cc1Br
InChIInChI=1S/C16H13BrN2OS/c1-20-15-7-6-11(8-13(15)17)9-21-16-12-4-2-3-5-14(12)18-10-19-16/h2-8,10H,9H2,1H3
InChIKeyRSUHBSGBANZHAO-UHFFFAOYSA-N
XLogP4.69
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.26
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-(2-methoxyphenoxy)ethylsulfanyl]quinazoline
CID 78900458
4-[(3-bromo-4-methoxyphenyl)methylsulfanyl]phenol
CID 54970698
2-bromo-4-[(3-bromophenyl)sulfanylmethyl]-1-methoxybenzene
CID 63458320
3-[(3-bromo-4-methoxyphenyl)methyl]quinazolin-4-one
CID 9138174
2-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-3-(5-methyl-2-pyridinyl)quinazolin-4-one
CID 55423864
2-bromo-1-methoxy-4-[(4-methoxyphenyl)sulfanylmethyl]benzene
CID 60673191
2-bromo-1-methoxy-4-[(4-methylphenyl)sulfanylmethyl]benzene
CID 60672064
2-bromo-1-methoxy-4-(2-methylpropylsulfanylmethyl)benzene
CID 55027647
2-bromo-4-(tert-butylsulfanylmethyl)-1-methoxybenzene
CID 60675101
3-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-5-(2-fluorophenyl)-1H-1,2,4-triazole
CID 8954102
4-(2-phenoxyethylsulfanyl)quinazoline
CID 78761284
4-[[4-[4-(2H-tetrazol-5-yl)phenyl]phenyl]methylsulfanyl]quinazoline
CID 71583995

Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromo-4-methoxyphenyl)methylsulfanyl]quinazoline?
The IUPAC name of 4-[(3-bromo-4-methoxyphenyl)methylsulfanyl]quinazoline (CID 60675179) is 4-[(3-bromo-4-methoxyphenyl)methylsulfanyl]quinazoline.
What is the SMILES notation for 4-[(3-bromo-4-methoxyphenyl)methylsulfanyl]quinazoline?
The canonical SMILES for 4-[(3-bromo-4-methoxyphenyl)methylsulfanyl]quinazoline is COc1ccc(CSc2ncnc3ccccc23)cc1Br.
What is the InChIKey of 4-[(3-bromo-4-methoxyphenyl)methylsulfanyl]quinazoline?
The InChIKey is RSUHBSGBANZHAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrN2OS/c1-20-15-7-6-11(8-13(15)17)9-21-16-12-4-2-3-5-14(12)18-10-19-16/h2-8,10H,9H2,1H3.
What are the key properties of 4-[(3-bromo-4-methoxyphenyl)methylsulfanyl]quinazoline?
4-[(3-bromo-4-methoxyphenyl)methylsulfanyl]quinazoline has a molecular weight of 361.26 g/mol, XLogP of 4.69, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromo-4-methoxyphenyl)methylsulfanyl]quinazoline is sourced from PubChem (CID 60675179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).