N-(4-bromo-3-methoxyphenyl)-3,4-dihydro-1H-isothiochromen-4-amine

C16H16BrNOS — CID 82858219

IUPACN-(4-bromo-3-methoxyphenyl)-3,4-dihydro-1H-isothiochromen-4-amine
SMILESCOc1cc(NC2CSCc3ccccc32)ccc1Br
InChIInChI=1S/C16H16BrNOS/c1-19-16-8-12(6-7-14(16)17)18-15-10-20-9-11-4-2-3-5-13(11)15/h2-8,15,18H,9-10H2,1H3
InChIKeyCBZGLYLWFFFRJA-UHFFFAOYSA-N
MW350.28 g/mol
LogP4.86
Rot. Bonds3

About N-(4-bromo-3-methoxyphenyl)-3,4-dihydro-1H-isothiochromen-4-amine

N-(4-bromo-3-methoxyphenyl)-3,4-dihydro-1H-isothiochromen-4-amine (PubChem CID 82858219) has the molecular formula C16H16BrNOS and a molecular weight of 350.28 g/mol. Its IUPAC name is N-(4-bromo-3-methoxyphenyl)-3,4-dihydro-1H-isothiochromen-4-amine.

Molecular Properties

Compound NameN-(4-bromo-3-methoxyphenyl)-3,4-dihydro-1H-isothiochromen-4-amine
PubChem CID82858219
Molecular FormulaC16H16BrNOS
Molecular Weight350.28 g/mol
Exact Mass349.01
IUPAC NameN-(4-bromo-3-methoxyphenyl)-3,4-dihydro-1H-isothiochromen-4-amine
SMILESCOc1cc(NC2CSCc3ccccc32)ccc1Br
InChIInChI=1S/C16H16BrNOS/c1-19-16-8-12(6-7-14(16)17)18-15-10-20-9-11-4-2-3-5-13(11)15/h2-8,15,18H,9-10H2,1H3
InChIKeyCBZGLYLWFFFRJA-UHFFFAOYSA-N
XLogP4.86
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.28
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-(3,4-dihydro-1H-isothiochromen-4-ylamino)-2-methoxyphenol
CID 43790748
N-(2-methoxyphenyl)-3,4-dihydro-1H-isothiochromen-4-amine
CID 43757867
N-(4-fluoro-3-methylphenyl)-3,4-dihydro-1H-isothiochromen-4-amine
CID 62810535
4-bromo-N-[3-(2-bromophenyl)cyclobutyl]-3-methoxyaniline
CID 82859860
N-(4-ethylphenyl)-3,4-dihydro-1H-isothiochromen-4-amine
CID 43764362
N-(4-methylsulfanylphenyl)-3,4-dihydro-1H-isothiochromen-4-amine
CID 43759224
N-(3-propoxyphenyl)-3,4-dihydro-1H-isothiochromen-4-amine
CID 43783332
N-[(1R)-1-(2-methoxyphenyl)ethyl]-3,4-dihydro-1H-isothiochromen-4-amine
CID 81389708
4-bromo-N-[3-(2-chlorophenyl)cyclobutyl]-3-methoxyaniline
CID 82859728
(3S)-N-(4-bromo-3-methoxyphenyl)thiolan-3-amine
CID 97358692
N-(4-bromo-3-methoxyphenyl)thian-4-amine
CID 79479282
N-(2-bromo-4,6-difluorophenyl)-3,4-dihydro-1H-isothiochromen-4-amine
CID 43775070

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3-methoxyphenyl)-3,4-dihydro-1H-isothiochromen-4-amine?
The IUPAC name of N-(4-bromo-3-methoxyphenyl)-3,4-dihydro-1H-isothiochromen-4-amine (CID 82858219) is N-(4-bromo-3-methoxyphenyl)-3,4-dihydro-1H-isothiochromen-4-amine.
What is the SMILES notation for N-(4-bromo-3-methoxyphenyl)-3,4-dihydro-1H-isothiochromen-4-amine?
The canonical SMILES for N-(4-bromo-3-methoxyphenyl)-3,4-dihydro-1H-isothiochromen-4-amine is COc1cc(NC2CSCc3ccccc32)ccc1Br.
What is the InChIKey of N-(4-bromo-3-methoxyphenyl)-3,4-dihydro-1H-isothiochromen-4-amine?
The InChIKey is CBZGLYLWFFFRJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNOS/c1-19-16-8-12(6-7-14(16)17)18-15-10-20-9-11-4-2-3-5-13(11)15/h2-8,15,18H,9-10H2,1H3.
What are the key properties of N-(4-bromo-3-methoxyphenyl)-3,4-dihydro-1H-isothiochromen-4-amine?
N-(4-bromo-3-methoxyphenyl)-3,4-dihydro-1H-isothiochromen-4-amine has a molecular weight of 350.28 g/mol, XLogP of 4.86, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-3-methoxyphenyl)-3,4-dihydro-1H-isothiochromen-4-amine is sourced from PubChem (CID 82858219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).