(E)-6-bromo-N-methoxy-5,8-dimethyl-2,3-dihydrothiochromen-4-imine

C12H14BrNOS — CID 19371961

IUPAC(E)-6-bromo-N-methoxy-5,8-dimethyl-2,3-dihydrothiochromen-4-imine
SMILESCO/N=C1\CCSc2c(C)cc(Br)c(C)c21
InChIInChI=1S/C12H14BrNOS/c1-7-6-9(13)8(2)11-10(14-15-3)4-5-16-12(7)11/h6H,4-5H2,1-3H3/b14-10+
InChIKeyNUPJVHMHTIQUHN-GXDHUFHOSA-N
MW300.22 g/mol
LogP3.91
Rot. Bonds1

About (E)-6-bromo-N-methoxy-5,8-dimethyl-2,3-dihydrothiochromen-4-imine

(E)-6-bromo-N-methoxy-5,8-dimethyl-2,3-dihydrothiochromen-4-imine (PubChem CID 19371961) has the molecular formula C12H14BrNOS and a molecular weight of 300.22 g/mol. Its IUPAC name is (E)-6-bromo-N-methoxy-5,8-dimethyl-2,3-dihydrothiochromen-4-imine.

Molecular Properties

Compound Name(E)-6-bromo-N-methoxy-5,8-dimethyl-2,3-dihydrothiochromen-4-imine
PubChem CID19371961
Molecular FormulaC12H14BrNOS
Molecular Weight300.22 g/mol
Exact Mass299.00
IUPAC Name(E)-6-bromo-N-methoxy-5,8-dimethyl-2,3-dihydrothiochromen-4-imine
SMILESCO/N=C1\CCSc2c(C)cc(Br)c(C)c21
InChIInChI=1S/C12H14BrNOS/c1-7-6-9(13)8(2)11-10(14-15-3)4-5-16-12(7)11/h6H,4-5H2,1-3H3/b14-10+
InChIKeyNUPJVHMHTIQUHN-GXDHUFHOSA-N
XLogP3.91
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.22
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (E)-6-bromo-N-methoxy-5,8-dimethyl-2,3-dihydrothiochromen-4-imine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-6-bromo-N-methoxy-5,8-dimethyl-2,3-dihydrothiochromen-4-imine?
The IUPAC name of (E)-6-bromo-N-methoxy-5,8-dimethyl-2,3-dihydrothiochromen-4-imine (CID 19371961) is (E)-6-bromo-N-methoxy-5,8-dimethyl-2,3-dihydrothiochromen-4-imine.
What is the SMILES notation for (E)-6-bromo-N-methoxy-5,8-dimethyl-2,3-dihydrothiochromen-4-imine?
The canonical SMILES for (E)-6-bromo-N-methoxy-5,8-dimethyl-2,3-dihydrothiochromen-4-imine is CO/N=C1\CCSc2c(C)cc(Br)c(C)c21.
What is the InChIKey of (E)-6-bromo-N-methoxy-5,8-dimethyl-2,3-dihydrothiochromen-4-imine?
The InChIKey is NUPJVHMHTIQUHN-GXDHUFHOSA-N. The full InChI is InChI=1S/C12H14BrNOS/c1-7-6-9(13)8(2)11-10(14-15-3)4-5-16-12(7)11/h6H,4-5H2,1-3H3/b14-10+.
What are the key properties of (E)-6-bromo-N-methoxy-5,8-dimethyl-2,3-dihydrothiochromen-4-imine?
(E)-6-bromo-N-methoxy-5,8-dimethyl-2,3-dihydrothiochromen-4-imine has a molecular weight of 300.22 g/mol, XLogP of 3.91, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-bromo-N-methoxy-5,8-dimethyl-2,3-dihydrothiochromen-4-imine is sourced from PubChem (CID 19371961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).