3-[benzyl(methyl)amino]-6-bromothiochromen-4-one

C17H14BrNOS — CID 7482668

IUPAC3-[benzyl(methyl)amino]-6-bromothiochromen-4-one
SMILESCN(Cc1ccccc1)c1csc2ccc(Br)cc2c1=O
InChIInChI=1S/C17H14BrNOS/c1-19(10-12-5-3-2-4-6-12)15-11-21-16-8-7-13(18)9-14(16)17(15)20/h2-9,11H,10H2,1H3
InChIKeyZETNVZMADFUDSG-UHFFFAOYSA-N
MW360.28 g/mol
LogP4.66
Rot. Bonds3

About 3-[benzyl(methyl)amino]-6-bromothiochromen-4-one

3-[benzyl(methyl)amino]-6-bromothiochromen-4-one (PubChem CID 7482668) has the molecular formula C17H14BrNOS and a molecular weight of 360.28 g/mol. Its IUPAC name is 3-[benzyl(methyl)amino]-6-bromothiochromen-4-one.

Molecular Properties

Compound Name3-[benzyl(methyl)amino]-6-bromothiochromen-4-one
PubChem CID7482668
Molecular FormulaC17H14BrNOS
Molecular Weight360.28 g/mol
Exact Mass359.00
IUPAC Name3-[benzyl(methyl)amino]-6-bromothiochromen-4-one
SMILESCN(Cc1ccccc1)c1csc2ccc(Br)cc2c1=O
InChIInChI=1S/C17H14BrNOS/c1-19(10-12-5-3-2-4-6-12)15-11-21-16-8-7-13(18)9-14(16)17(15)20/h2-9,11H,10H2,1H3
InChIKeyZETNVZMADFUDSG-UHFFFAOYSA-N
XLogP4.66
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.28
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[benzyl(methyl)amino]-6-bromothiochromen-4-one?
The IUPAC name of 3-[benzyl(methyl)amino]-6-bromothiochromen-4-one (CID 7482668) is 3-[benzyl(methyl)amino]-6-bromothiochromen-4-one.
What is the SMILES notation for 3-[benzyl(methyl)amino]-6-bromothiochromen-4-one?
The canonical SMILES for 3-[benzyl(methyl)amino]-6-bromothiochromen-4-one is CN(Cc1ccccc1)c1csc2ccc(Br)cc2c1=O.
What is the InChIKey of 3-[benzyl(methyl)amino]-6-bromothiochromen-4-one?
The InChIKey is ZETNVZMADFUDSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrNOS/c1-19(10-12-5-3-2-4-6-12)15-11-21-16-8-7-13(18)9-14(16)17(15)20/h2-9,11H,10H2,1H3.
What are the key properties of 3-[benzyl(methyl)amino]-6-bromothiochromen-4-one?
3-[benzyl(methyl)amino]-6-bromothiochromen-4-one has a molecular weight of 360.28 g/mol, XLogP of 4.66, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzyl(methyl)amino]-6-bromothiochromen-4-one is sourced from PubChem (CID 7482668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).