6-methyl-4-[3-(2-phenylpropylamino)oxiran-2-yl]quinoline-8-thiol

C21H22N2OS — CID 153373868

IUPAC6-methyl-4-[3-(2-phenylpropylamino)oxiran-2-yl]quinoline-8-thiol
SMILESCc1cc(S)c2nccc(C3OC3NCC(C)c3ccccc3)c2c1
InChIInChI=1S/C21H22N2OS/c1-13-10-17-16(8-9-22-19(17)18(25)11-13)20-21(24-20)23-12-14(2)15-6-4-3-5-7-15/h3-11,14,20-21,23,25H,12H2,1-2H3
InChIKeyVAZZXIVRSIZFRH-UHFFFAOYSA-N
MW350.49 g/mol
LogP4.62
Rot. Bonds5

About 6-methyl-4-[3-(2-phenylpropylamino)oxiran-2-yl]quinoline-8-thiol

6-methyl-4-[3-(2-phenylpropylamino)oxiran-2-yl]quinoline-8-thiol (PubChem CID 153373868) has the molecular formula C21H22N2OS and a molecular weight of 350.49 g/mol. Its IUPAC name is 6-methyl-4-[3-(2-phenylpropylamino)oxiran-2-yl]quinoline-8-thiol.

Molecular Properties

Compound Name6-methyl-4-[3-(2-phenylpropylamino)oxiran-2-yl]quinoline-8-thiol
PubChem CID153373868
Molecular FormulaC21H22N2OS
Molecular Weight350.49 g/mol
Exact Mass350.15
IUPAC Name6-methyl-4-[3-(2-phenylpropylamino)oxiran-2-yl]quinoline-8-thiol
SMILESCc1cc(S)c2nccc(C3OC3NCC(C)c3ccccc3)c2c1
InChIInChI=1S/C21H22N2OS/c1-13-10-17-16(8-9-22-19(17)18(25)11-13)20-21(24-20)23-12-14(2)15-6-4-3-5-7-15/h3-11,14,20-21,23,25H,12H2,1-2H3
InChIKeyVAZZXIVRSIZFRH-UHFFFAOYSA-N
XLogP4.62
TPSA37.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.49
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-4-[3-(2-phenylpropylamino)oxiran-2-yl]quinoline-8-thiol?
The IUPAC name of 6-methyl-4-[3-(2-phenylpropylamino)oxiran-2-yl]quinoline-8-thiol (CID 153373868) is 6-methyl-4-[3-(2-phenylpropylamino)oxiran-2-yl]quinoline-8-thiol.
What is the SMILES notation for 6-methyl-4-[3-(2-phenylpropylamino)oxiran-2-yl]quinoline-8-thiol?
The canonical SMILES for 6-methyl-4-[3-(2-phenylpropylamino)oxiran-2-yl]quinoline-8-thiol is Cc1cc(S)c2nccc(C3OC3NCC(C)c3ccccc3)c2c1.
What is the InChIKey of 6-methyl-4-[3-(2-phenylpropylamino)oxiran-2-yl]quinoline-8-thiol?
The InChIKey is VAZZXIVRSIZFRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2OS/c1-13-10-17-16(8-9-22-19(17)18(25)11-13)20-21(24-20)23-12-14(2)15-6-4-3-5-7-15/h3-11,14,20-21,23,25H,12H2,1-2H3.
What are the key properties of 6-methyl-4-[3-(2-phenylpropylamino)oxiran-2-yl]quinoline-8-thiol?
6-methyl-4-[3-(2-phenylpropylamino)oxiran-2-yl]quinoline-8-thiol has a molecular weight of 350.49 g/mol, XLogP of 4.62, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-4-[3-(2-phenylpropylamino)oxiran-2-yl]quinoline-8-thiol is sourced from PubChem (CID 153373868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).