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

C13H18BrNS — CID 105356700

IUPAC8-bromo-N,3-diethyl-3,4-dihydro-1H-isothiochromen-4-amine
SMILESCCNC1c2cccc(Br)c2CSC1CC
InChIInChI=1S/C13H18BrNS/c1-3-12-13(15-4-2)9-6-5-7-11(14)10(9)8-16-12/h5-7,12-13,15H,3-4,8H2,1-2H3
InChIKeyHBIWFRXZWZBIMQ-UHFFFAOYSA-N
MW300.27 g/mol
LogP4.13
Rot. Bonds3

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

8-bromo-N,3-diethyl-3,4-dihydro-1H-isothiochromen-4-amine (PubChem CID 105356700) has the molecular formula C13H18BrNS and a molecular weight of 300.27 g/mol. Its IUPAC name is 8-bromo-N,3-diethyl-3,4-dihydro-1H-isothiochromen-4-amine.

Molecular Properties

Compound Name8-bromo-N,3-diethyl-3,4-dihydro-1H-isothiochromen-4-amine
PubChem CID105356700
Molecular FormulaC13H18BrNS
Molecular Weight300.27 g/mol
Exact Mass299.03
IUPAC Name8-bromo-N,3-diethyl-3,4-dihydro-1H-isothiochromen-4-amine
SMILESCCNC1c2cccc(Br)c2CSC1CC
InChIInChI=1S/C13H18BrNS/c1-3-12-13(15-4-2)9-6-5-7-11(14)10(9)8-16-12/h5-7,12-13,15H,3-4,8H2,1-2H3
InChIKeyHBIWFRXZWZBIMQ-UHFFFAOYSA-N
XLogP4.13
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.27
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

6-bromo-N,3-diethyl-5,8-dimethoxy-3,4-dihydro-1H-isothiochromen-4-amine
CID 105356694
3-ethyl-8-methoxy-N-propyl-3,4-dihydro-1H-isothiochromen-4-amine
CID 105356722
8-chloro-N-ethyl-3-methyl-3,4-dihydro-1H-isothiochromen-4-amine
CID 82888098
4-bromo-N-ethyl-2,3-dihydro-1H-inden-1-amine
CID 63272138
8-bromo-3-ethyl-5-methoxy-N-propyl-3,4-dihydro-1H-isothiochromen-4-amine
CID 105356740
N,3-diethyl-8-fluoro-6-methoxy-3,4-dihydro-1H-isothiochromen-4-amine
CID 102880088
8-bromo-3,3-dimethyl-N-propyl-1,4-dihydroisothiochromen-4-amine
CID 82887049
7-bromo-N-ethyl-2,3-dihydro-1-benzothiophen-3-amine
CID 43539433
8-bromo-N-ethyl-3,4-dihydro-2H-thiochromen-4-amine
CID 43539442
6-bromo-3-ethyl-5,8-dimethoxy-N-methyl-3,4-dihydro-1H-isothiochromen-4-amine
CID 105356652
8-bromo-3-ethyl-6-fluoro-3,4-dihydro-1H-isothiochromen-4-amine
CID 105356570
8-chloro-3-methyl-N-propyl-3,4-dihydro-1H-isothiochromen-4-amine
CID 82886388

Frequently Asked Questions

What is the IUPAC name of 8-bromo-N,3-diethyl-3,4-dihydro-1H-isothiochromen-4-amine?
The IUPAC name of 8-bromo-N,3-diethyl-3,4-dihydro-1H-isothiochromen-4-amine (CID 105356700) is 8-bromo-N,3-diethyl-3,4-dihydro-1H-isothiochromen-4-amine.
What is the SMILES notation for 8-bromo-N,3-diethyl-3,4-dihydro-1H-isothiochromen-4-amine?
The canonical SMILES for 8-bromo-N,3-diethyl-3,4-dihydro-1H-isothiochromen-4-amine is CCNC1c2cccc(Br)c2CSC1CC.
What is the InChIKey of 8-bromo-N,3-diethyl-3,4-dihydro-1H-isothiochromen-4-amine?
The InChIKey is HBIWFRXZWZBIMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNS/c1-3-12-13(15-4-2)9-6-5-7-11(14)10(9)8-16-12/h5-7,12-13,15H,3-4,8H2,1-2H3.
What are the key properties of 8-bromo-N,3-diethyl-3,4-dihydro-1H-isothiochromen-4-amine?
8-bromo-N,3-diethyl-3,4-dihydro-1H-isothiochromen-4-amine has a molecular weight of 300.27 g/mol, XLogP of 4.13, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-N,3-diethyl-3,4-dihydro-1H-isothiochromen-4-amine is sourced from PubChem (CID 105356700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).