trimethyl-[3-(2-methylsulfanyl-4-oxoquinazolin-3-yl)propyl]azanium

C15H22N3OS+ — CID 57331409

IUPACtrimethyl-[3-(2-methylsulfanyl-4-oxoquinazolin-3-yl)propyl]azanium
SMILESCSc1nc2ccccc2c(=O)n1CCC[N+](C)(C)C
InChIInChI=1S/C15H22N3OS/c1-18(2,3)11-7-10-17-14(19)12-8-5-6-9-13(12)16-15(17)20-4/h5-6,8-9H,7,10-11H2,1-4H3/q+1
InChIKeyYEVWZOSXKVEUJF-UHFFFAOYSA-N
MW292.43 g/mol
LogP2.21
Rot. Bonds5

About trimethyl-[3-(2-methylsulfanyl-4-oxoquinazolin-3-yl)propyl]azanium

trimethyl-[3-(2-methylsulfanyl-4-oxoquinazolin-3-yl)propyl]azanium (PubChem CID 57331409) has the molecular formula C15H22N3OS+ and a molecular weight of 292.43 g/mol. Its IUPAC name is trimethyl-[3-(2-methylsulfanyl-4-oxoquinazolin-3-yl)propyl]azanium.

Molecular Properties

Compound Nametrimethyl-[3-(2-methylsulfanyl-4-oxoquinazolin-3-yl)propyl]azanium
PubChem CID57331409
Molecular FormulaC15H22N3OS+
Molecular Weight292.43 g/mol
Exact Mass292.15
IUPAC Nametrimethyl-[3-(2-methylsulfanyl-4-oxoquinazolin-3-yl)propyl]azanium
SMILESCSc1nc2ccccc2c(=O)n1CCC[N+](C)(C)C
InChIInChI=1S/C15H22N3OS/c1-18(2,3)11-7-10-17-14(19)12-8-5-6-9-13(12)16-15(17)20-4/h5-6,8-9H,7,10-11H2,1-4H3/q+1
InChIKeyYEVWZOSXKVEUJF-UHFFFAOYSA-N
XLogP2.21
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.43
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

3-(3-methylbutyl)-2-methylsulfanylquinazolin-4-one
CID 84603727
2-(2-methylsulfanyl-4-oxoquinazolin-3-yl)acetic acid
CID 94075132
methyl 3-(2-methylsulfanyl-4-oxoquinazolin-3-yl)propanoate
CID 9066303
3-[2-(4-bromophenyl)-2-oxoethyl]-2-methylsulfanylquinazolin-4-one
CID 15626519
3-(3-hydroxypropyl)-2-(2-methylprop-2-enylsulfanyl)quinazolin-4-one
CID 47095161
2-butylsulfanyl-3-(3-hydroxypropyl)quinazolin-4-one
CID 78815225
3-butyl-2-(4-hydroxybutylsulfanyl)quinazolin-4-one
CID 110931344
2-[(4-tert-butylphenyl)methylsulfanyl]-3-[3-[2-[(4-tert-butylphenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]propyl]quinazolin-4-one
CID 46370331
trimethyl-[2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylethyl]azanium
CID 1283471
2-(2-bromoprop-2-enylsulfanyl)-3-butylquinazolin-4-one
CID 52727602
2-(3-hexyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 2595117
2-benzylsulfanyl-3-(3-hydroxypropyl)quinazolin-4-one
CID 4825111

Frequently Asked Questions

What is the IUPAC name of trimethyl-[3-(2-methylsulfanyl-4-oxoquinazolin-3-yl)propyl]azanium?
The IUPAC name of trimethyl-[3-(2-methylsulfanyl-4-oxoquinazolin-3-yl)propyl]azanium (CID 57331409) is trimethyl-[3-(2-methylsulfanyl-4-oxoquinazolin-3-yl)propyl]azanium.
What is the SMILES notation for trimethyl-[3-(2-methylsulfanyl-4-oxoquinazolin-3-yl)propyl]azanium?
The canonical SMILES for trimethyl-[3-(2-methylsulfanyl-4-oxoquinazolin-3-yl)propyl]azanium is CSc1nc2ccccc2c(=O)n1CCC[N+](C)(C)C.
What is the InChIKey of trimethyl-[3-(2-methylsulfanyl-4-oxoquinazolin-3-yl)propyl]azanium?
The InChIKey is YEVWZOSXKVEUJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N3OS/c1-18(2,3)11-7-10-17-14(19)12-8-5-6-9-13(12)16-15(17)20-4/h5-6,8-9H,7,10-11H2,1-4H3/q+1.
What are the key properties of trimethyl-[3-(2-methylsulfanyl-4-oxoquinazolin-3-yl)propyl]azanium?
trimethyl-[3-(2-methylsulfanyl-4-oxoquinazolin-3-yl)propyl]azanium has a molecular weight of 292.43 g/mol, XLogP of 2.21, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[3-(2-methylsulfanyl-4-oxoquinazolin-3-yl)propyl]azanium is sourced from PubChem (CID 57331409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).