2-(2-phenoxyethylsulfanyl)quinazoline-4-thiolate

C16H13N2OS2- — CID 7044269

IUPAC2-(2-phenoxyethylsulfanyl)quinazoline-4-thiolate
SMILES[S-]c1nc(SCCOc2ccccc2)nc2ccccc12
InChIInChI=1S/C16H14N2OS2/c20-15-13-8-4-5-9-14(13)17-16(18-15)21-11-10-19-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,17,18,20)/p-1
InChIKeyCIILIUMQOVRJCX-UHFFFAOYSA-M
MW313.43 g/mol
LogP3.71
Rot. Bonds5

About 2-(2-phenoxyethylsulfanyl)quinazoline-4-thiolate

2-(2-phenoxyethylsulfanyl)quinazoline-4-thiolate (PubChem CID 7044269) has the molecular formula C16H13N2OS2- and a molecular weight of 313.43 g/mol. Its IUPAC name is 2-(2-phenoxyethylsulfanyl)quinazoline-4-thiolate.

Molecular Properties

Compound Name2-(2-phenoxyethylsulfanyl)quinazoline-4-thiolate
PubChem CID7044269
Molecular FormulaC16H13N2OS2-
Molecular Weight313.43 g/mol
Exact Mass313.05
IUPAC Name2-(2-phenoxyethylsulfanyl)quinazoline-4-thiolate
SMILES[S-]c1nc(SCCOc2ccccc2)nc2ccccc12
InChIInChI=1S/C16H14N2OS2/c20-15-13-8-4-5-9-14(13)17-16(18-15)21-11-10-19-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,17,18,20)/p-1
InChIKeyCIILIUMQOVRJCX-UHFFFAOYSA-M
XLogP3.71
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.43
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

2-(2-phenoxyethylsulfanyl)pyrimidine-4,6-diamine
CID 2291042
4-(2-phenoxyethylsulfanyl)quinazoline
CID 78761284
3-(2-phenoxyethylsulfanyl)-5,6-diphenyl-1,2,4-triazine
CID 6409075
6-methyl-2-(2-phenoxyethylsulfanyl)pyrimidin-4-amine
CID 47110969
5-chloro-3-(2-phenoxyethylsulfanyl)-1,2,4-thiadiazole
CID 75360653
2-(2-phenoxyethylsulfanyl)-3-phenylquinazolin-4-one
CID 3967996
4-[2-(2-methylquinazolin-4-yl)sulfanylethoxy]benzonitrile
CID 112774810
4-methyl-2-(4-phenoxybutylsulfanyl)quinoline
CID 39774362
4-[2-(4-chlorophenoxy)ethylsulfanyl]-2-methylquinazoline
CID 3493216
3-(2-phenoxyethylsulfanyl)-5-propan-2-yl-[1,2,4]triazino[5,6-b]indole
CID 5296945
5-methyl-3-(2-phenoxyethylsulfanyl)-[1,2,4]triazino[5,6-b]indole
CID 5296943
3-(2-methoxyethyl)-2-(2-phenoxyethylsulfanyl)quinazolin-4-one
CID 2082259

Frequently Asked Questions

What is the IUPAC name of 2-(2-phenoxyethylsulfanyl)quinazoline-4-thiolate?
The IUPAC name of 2-(2-phenoxyethylsulfanyl)quinazoline-4-thiolate (CID 7044269) is 2-(2-phenoxyethylsulfanyl)quinazoline-4-thiolate.
What is the SMILES notation for 2-(2-phenoxyethylsulfanyl)quinazoline-4-thiolate?
The canonical SMILES for 2-(2-phenoxyethylsulfanyl)quinazoline-4-thiolate is [S-]c1nc(SCCOc2ccccc2)nc2ccccc12.
What is the InChIKey of 2-(2-phenoxyethylsulfanyl)quinazoline-4-thiolate?
The InChIKey is CIILIUMQOVRJCX-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H14N2OS2/c20-15-13-8-4-5-9-14(13)17-16(18-15)21-11-10-19-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,17,18,20)/p-1.
What are the key properties of 2-(2-phenoxyethylsulfanyl)quinazoline-4-thiolate?
2-(2-phenoxyethylsulfanyl)quinazoline-4-thiolate has a molecular weight of 313.43 g/mol, XLogP of 3.71, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-phenoxyethylsulfanyl)quinazoline-4-thiolate is sourced from PubChem (CID 7044269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).