6-bromo-5,8-dimethoxy-N-methyl-3-propan-2-yl-3,4-dihydro-1H-isothiochromen-4-amine

C15H22BrNO2S — CID 105356817

IUPAC6-bromo-5,8-dimethoxy-N-methyl-3-propan-2-yl-3,4-dihydro-1H-isothiochromen-4-amine
SMILESCNC1c2c(c(OC)cc(Br)c2OC)CSC1C(C)C
InChIInChI=1S/C15H22BrNO2S/c1-8(2)15-13(17-3)12-9(7-20-15)11(18-4)6-10(16)14(12)19-5/h6,8,13,15,17H,7H2,1-5H3
InChIKeyWXOHWXKJHGIDHV-UHFFFAOYSA-N
MW360.32 g/mol
LogP4.00
Rot. Bonds4

About 6-bromo-5,8-dimethoxy-N-methyl-3-propan-2-yl-3,4-dihydro-1H-isothiochromen-4-amine

6-bromo-5,8-dimethoxy-N-methyl-3-propan-2-yl-3,4-dihydro-1H-isothiochromen-4-amine (PubChem CID 105356817) has the molecular formula C15H22BrNO2S and a molecular weight of 360.32 g/mol. Its IUPAC name is 6-bromo-5,8-dimethoxy-N-methyl-3-propan-2-yl-3,4-dihydro-1H-isothiochromen-4-amine.

Molecular Properties

Compound Name6-bromo-5,8-dimethoxy-N-methyl-3-propan-2-yl-3,4-dihydro-1H-isothiochromen-4-amine
PubChem CID105356817
Molecular FormulaC15H22BrNO2S
Molecular Weight360.32 g/mol
Exact Mass359.06
IUPAC Name6-bromo-5,8-dimethoxy-N-methyl-3-propan-2-yl-3,4-dihydro-1H-isothiochromen-4-amine
SMILESCNC1c2c(c(OC)cc(Br)c2OC)CSC1C(C)C
InChIInChI=1S/C15H22BrNO2S/c1-8(2)15-13(17-3)12-9(7-20-15)11(18-4)6-10(16)14(12)19-5/h6,8,13,15,17H,7H2,1-5H3
InChIKeyWXOHWXKJHGIDHV-UHFFFAOYSA-N
XLogP4.00
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.32
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-bromo-3-ethyl-5,8-dimethoxy-N-methyl-3,4-dihydro-1H-isothiochromen-4-amine
CID 105356652
6-bromo-N,3-diethyl-5,8-dimethoxy-3,4-dihydro-1H-isothiochromen-4-amine
CID 105356694
6-bromo-3-ethyl-5,8-dimethoxy-N-propyl-3,4-dihydro-1H-isothiochromen-4-amine
CID 105356733
(1S)-7-bromo-5,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-1-ol
CID 105057504
6-bromo-5,8-dimethoxy-N-methyl-1,2,3,4-tetrahydronaphthalen-2-amine;hydrochloride
CID 18976424
N-ethyl-8-fluoro-7-methoxy-3-propan-2-yl-3,4-dihydro-1H-isothiochromen-4-amine
CID 105356862
6-bromo-3-ethyl-5,8-dimethoxy-1H-isothiochromen-4-one
CID 105356380
(1R)-6-bromo-4,7-dimethoxy-3,3-dimethyl-1,2-dihydroinden-1-ol
CID 105057506
7-bromo-1-chloro-5,8-dimethoxy-1,2,3,4-tetrahydronaphthalene
CID 105057519
(1S)-7-bromo-5,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-1-amine
CID 105057486
6,7-dimethoxy-N,4,9-trimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine
CID 82889922
6-bromo-5,8-dimethoxy-1,2,3,4-tetrahydronaphthalene
CID 15354623

Frequently Asked Questions

What is the IUPAC name of 6-bromo-5,8-dimethoxy-N-methyl-3-propan-2-yl-3,4-dihydro-1H-isothiochromen-4-amine?
The IUPAC name of 6-bromo-5,8-dimethoxy-N-methyl-3-propan-2-yl-3,4-dihydro-1H-isothiochromen-4-amine (CID 105356817) is 6-bromo-5,8-dimethoxy-N-methyl-3-propan-2-yl-3,4-dihydro-1H-isothiochromen-4-amine.
What is the SMILES notation for 6-bromo-5,8-dimethoxy-N-methyl-3-propan-2-yl-3,4-dihydro-1H-isothiochromen-4-amine?
The canonical SMILES for 6-bromo-5,8-dimethoxy-N-methyl-3-propan-2-yl-3,4-dihydro-1H-isothiochromen-4-amine is CNC1c2c(c(OC)cc(Br)c2OC)CSC1C(C)C.
What is the InChIKey of 6-bromo-5,8-dimethoxy-N-methyl-3-propan-2-yl-3,4-dihydro-1H-isothiochromen-4-amine?
The InChIKey is WXOHWXKJHGIDHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNO2S/c1-8(2)15-13(17-3)12-9(7-20-15)11(18-4)6-10(16)14(12)19-5/h6,8,13,15,17H,7H2,1-5H3.
What are the key properties of 6-bromo-5,8-dimethoxy-N-methyl-3-propan-2-yl-3,4-dihydro-1H-isothiochromen-4-amine?
6-bromo-5,8-dimethoxy-N-methyl-3-propan-2-yl-3,4-dihydro-1H-isothiochromen-4-amine has a molecular weight of 360.32 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-5,8-dimethoxy-N-methyl-3-propan-2-yl-3,4-dihydro-1H-isothiochromen-4-amine is sourced from PubChem (CID 105356817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).