6-bromo-N,3-diethyl-5,8-dimethoxy-3,4-dihydro-1H-isothiochromen-4-amine

C15H22BrNO2S — CID 105356694

IUPAC6-bromo-N,3-diethyl-5,8-dimethoxy-3,4-dihydro-1H-isothiochromen-4-amine
SMILESCCNC1c2c(c(OC)cc(Br)c2OC)CSC1CC
InChIInChI=1S/C15H22BrNO2S/c1-5-12-14(17-6-2)13-9(8-20-12)11(18-3)7-10(16)15(13)19-4/h7,12,14,17H,5-6,8H2,1-4H3
InChIKeyXABZETXFOLZEDL-UHFFFAOYSA-N
MW360.32 g/mol
LogP4.14
Rot. Bonds5

About 6-bromo-N,3-diethyl-5,8-dimethoxy-3,4-dihydro-1H-isothiochromen-4-amine

6-bromo-N,3-diethyl-5,8-dimethoxy-3,4-dihydro-1H-isothiochromen-4-amine (PubChem CID 105356694) has the molecular formula C15H22BrNO2S and a molecular weight of 360.32 g/mol. Its IUPAC name is 6-bromo-N,3-diethyl-5,8-dimethoxy-3,4-dihydro-1H-isothiochromen-4-amine.

Molecular Properties

Compound Name6-bromo-N,3-diethyl-5,8-dimethoxy-3,4-dihydro-1H-isothiochromen-4-amine
PubChem CID105356694
Molecular FormulaC15H22BrNO2S
Molecular Weight360.32 g/mol
Exact Mass359.06
IUPAC Name6-bromo-N,3-diethyl-5,8-dimethoxy-3,4-dihydro-1H-isothiochromen-4-amine
SMILESCCNC1c2c(c(OC)cc(Br)c2OC)CSC1CC
InChIInChI=1S/C15H22BrNO2S/c1-5-12-14(17-6-2)13-9(8-20-12)11(18-3)7-10(16)15(13)19-4/h7,12,14,17H,5-6,8H2,1-4H3
InChIKeyXABZETXFOLZEDL-UHFFFAOYSA-N
XLogP4.14
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.32
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-bromo-3-ethyl-5,8-dimethoxy-N-propyl-3,4-dihydro-1H-isothiochromen-4-amine
CID 105356733
6-bromo-3-ethyl-5,8-dimethoxy-N-methyl-3,4-dihydro-1H-isothiochromen-4-amine
CID 105356652
6-bromo-5,8-dimethoxy-N-methyl-3-propan-2-yl-3,4-dihydro-1H-isothiochromen-4-amine
CID 105356817
8-bromo-3-ethyl-5-methoxy-N-propyl-3,4-dihydro-1H-isothiochromen-4-amine
CID 105356740
8-bromo-N,3-diethyl-3,4-dihydro-1H-isothiochromen-4-amine
CID 105356700
3-bromo-N-ethyl-1,4-dimethoxy-7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-amine
CID 105057499
N-ethyl-5,6-dimethoxy-3,8-dimethyl-3,4-dihydro-1H-isothiochromen-4-amine
CID 82888287
6-bromo-N-ethyl-4,7-dimethoxy-3,3-dimethyl-1,2-dihydroinden-1-amine
CID 105057489
6-bromo-3-ethyl-5,8-dimethoxy-1H-isothiochromen-4-one
CID 105356380
3-ethyl-8-methoxy-N-propyl-3,4-dihydro-1H-isothiochromen-4-amine
CID 105356722
9-bromo-N-ethyl-6,7-dimethoxy-1,2,4,5-tetrahydro-3-benzoxepin-5-amine
CID 62736905
(1S)-7-bromo-5,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-1-ol
CID 105057504

Frequently Asked Questions

What is the IUPAC name of 6-bromo-N,3-diethyl-5,8-dimethoxy-3,4-dihydro-1H-isothiochromen-4-amine?
The IUPAC name of 6-bromo-N,3-diethyl-5,8-dimethoxy-3,4-dihydro-1H-isothiochromen-4-amine (CID 105356694) is 6-bromo-N,3-diethyl-5,8-dimethoxy-3,4-dihydro-1H-isothiochromen-4-amine.
What is the SMILES notation for 6-bromo-N,3-diethyl-5,8-dimethoxy-3,4-dihydro-1H-isothiochromen-4-amine?
The canonical SMILES for 6-bromo-N,3-diethyl-5,8-dimethoxy-3,4-dihydro-1H-isothiochromen-4-amine is CCNC1c2c(c(OC)cc(Br)c2OC)CSC1CC.
What is the InChIKey of 6-bromo-N,3-diethyl-5,8-dimethoxy-3,4-dihydro-1H-isothiochromen-4-amine?
The InChIKey is XABZETXFOLZEDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNO2S/c1-5-12-14(17-6-2)13-9(8-20-12)11(18-3)7-10(16)15(13)19-4/h7,12,14,17H,5-6,8H2,1-4H3.
What are the key properties of 6-bromo-N,3-diethyl-5,8-dimethoxy-3,4-dihydro-1H-isothiochromen-4-amine?
6-bromo-N,3-diethyl-5,8-dimethoxy-3,4-dihydro-1H-isothiochromen-4-amine has a molecular weight of 360.32 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N,3-diethyl-5,8-dimethoxy-3,4-dihydro-1H-isothiochromen-4-amine is sourced from PubChem (CID 105356694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).