N-(2,6-dibromo-4-methylphenyl)-3,4-dihydro-2H-thiochromen-4-amine

C16H15Br2NS — CID 43126179

IUPACN-(2,6-dibromo-4-methylphenyl)-3,4-dihydro-2H-thiochromen-4-amine
SMILESCc1cc(Br)c(NC2CCSc3ccccc32)c(Br)c1
InChIInChI=1S/C16H15Br2NS/c1-10-8-12(17)16(13(18)9-10)19-14-6-7-20-15-5-3-2-4-11(14)15/h2-5,8-9,14,19H,6-7H2,1H3
InChIKeyWXQUCEUENXMDKI-UHFFFAOYSA-N
MW413.18 g/mol
LogP6.17
Rot. Bonds2

About N-(2,6-dibromo-4-methylphenyl)-3,4-dihydro-2H-thiochromen-4-amine

N-(2,6-dibromo-4-methylphenyl)-3,4-dihydro-2H-thiochromen-4-amine (PubChem CID 43126179) has the molecular formula C16H15Br2NS and a molecular weight of 413.18 g/mol. Its IUPAC name is N-(2,6-dibromo-4-methylphenyl)-3,4-dihydro-2H-thiochromen-4-amine.

Molecular Properties

Compound NameN-(2,6-dibromo-4-methylphenyl)-3,4-dihydro-2H-thiochromen-4-amine
PubChem CID43126179
Molecular FormulaC16H15Br2NS
Molecular Weight413.18 g/mol
Exact Mass410.93
IUPAC NameN-(2,6-dibromo-4-methylphenyl)-3,4-dihydro-2H-thiochromen-4-amine
SMILESCc1cc(Br)c(NC2CCSc3ccccc32)c(Br)c1
InChIInChI=1S/C16H15Br2NS/c1-10-8-12(17)16(13(18)9-10)19-14-6-7-20-15-5-3-2-4-11(14)15/h2-5,8-9,14,19H,6-7H2,1H3
InChIKeyWXQUCEUENXMDKI-UHFFFAOYSA-N
XLogP6.17
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.18
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(2,6-dibromo-4-methylphenyl)-8-fluoro-3,4-dihydro-2H-thiochromen-4-amine
CID 43773573
N-(3-bromo-2-methylphenyl)-3,4-dihydro-2H-thiochromen-4-amine
CID 107630252
2-bromo-N-(3,4-dihydro-2H-thiochromen-4-yl)-5-methylbenzamide
CID 80958800
N-(2,5-dichloro-4-methylphenyl)-3,4-dihydro-2H-thiochromen-4-amine
CID 104726014
N-(4-fluoro-3-methylphenyl)-3,4-dihydro-2H-thiochromen-4-amine
CID 62811074
N-(4-bromo-2-ethylphenyl)-3,4-dihydro-2H-thiochromen-4-amine
CID 81292486
N-(2,6-dibromophenyl)-2,3-dihydro-1-benzothiophen-3-amine
CID 107597735
N-(2,4,5-trifluorophenyl)-3,4-dihydro-2H-thiochromen-4-amine
CID 62815698
1-N-(3,4-dihydro-2H-thiochromen-4-yl)-4-N,4-N-dimethylbenzene-1,4-diamine
CID 43616913
1-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-(3-methylphenyl)thiourea
CID 7567425
1-N-(3,4-dihydro-2H-thiochromen-4-yl)-3-N,3-N-dimethylbenzene-1,3-diamine
CID 115376517
N-(4-bromo-2,6-dimethylphenyl)-6-chloro-3,4-dihydro-2H-thiochromen-4-amine
CID 63449196

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dibromo-4-methylphenyl)-3,4-dihydro-2H-thiochromen-4-amine?
The IUPAC name of N-(2,6-dibromo-4-methylphenyl)-3,4-dihydro-2H-thiochromen-4-amine (CID 43126179) is N-(2,6-dibromo-4-methylphenyl)-3,4-dihydro-2H-thiochromen-4-amine.
What is the SMILES notation for N-(2,6-dibromo-4-methylphenyl)-3,4-dihydro-2H-thiochromen-4-amine?
The canonical SMILES for N-(2,6-dibromo-4-methylphenyl)-3,4-dihydro-2H-thiochromen-4-amine is Cc1cc(Br)c(NC2CCSc3ccccc32)c(Br)c1.
What is the InChIKey of N-(2,6-dibromo-4-methylphenyl)-3,4-dihydro-2H-thiochromen-4-amine?
The InChIKey is WXQUCEUENXMDKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Br2NS/c1-10-8-12(17)16(13(18)9-10)19-14-6-7-20-15-5-3-2-4-11(14)15/h2-5,8-9,14,19H,6-7H2,1H3.
What are the key properties of N-(2,6-dibromo-4-methylphenyl)-3,4-dihydro-2H-thiochromen-4-amine?
N-(2,6-dibromo-4-methylphenyl)-3,4-dihydro-2H-thiochromen-4-amine has a molecular weight of 413.18 g/mol, XLogP of 6.17, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dibromo-4-methylphenyl)-3,4-dihydro-2H-thiochromen-4-amine is sourced from PubChem (CID 43126179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).