6-bromo-N-ethyl-3,4-dihydro-2H-thiochromen-4-amine

C11H14BrNS — CID 43539490

IUPAC6-bromo-N-ethyl-3,4-dihydro-2H-thiochromen-4-amine
SMILESCCNC1CCSc2ccc(Br)cc21
InChIInChI=1S/C11H14BrNS/c1-2-13-10-5-6-14-11-4-3-8(12)7-9(10)11/h3-4,7,10,13H,2,5-6H2,1H3
InChIKeyRPXFUNFOAAVJPC-UHFFFAOYSA-N
MW272.21 g/mol
LogP3.60
Rot. Bonds2

About 6-bromo-N-ethyl-3,4-dihydro-2H-thiochromen-4-amine

6-bromo-N-ethyl-3,4-dihydro-2H-thiochromen-4-amine (PubChem CID 43539490) has the molecular formula C11H14BrNS and a molecular weight of 272.21 g/mol. Its IUPAC name is 6-bromo-N-ethyl-3,4-dihydro-2H-thiochromen-4-amine.

Molecular Properties

Compound Name6-bromo-N-ethyl-3,4-dihydro-2H-thiochromen-4-amine
PubChem CID43539490
Molecular FormulaC11H14BrNS
Molecular Weight272.21 g/mol
Exact Mass271.00
IUPAC Name6-bromo-N-ethyl-3,4-dihydro-2H-thiochromen-4-amine
SMILESCCNC1CCSc2ccc(Br)cc21
InChIInChI=1S/C11H14BrNS/c1-2-13-10-5-6-14-11-4-3-8(12)7-9(10)11/h3-4,7,10,13H,2,5-6H2,1H3
InChIKeyRPXFUNFOAAVJPC-UHFFFAOYSA-N
XLogP3.60
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.21
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 6-bromo-N-ethyl-3,4-dihydro-2H-thiochromen-4-amine 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 6-bromo-N-ethyl-3,4-dihydro-2H-thiochromen-4-amine?
The IUPAC name of 6-bromo-N-ethyl-3,4-dihydro-2H-thiochromen-4-amine (CID 43539490) is 6-bromo-N-ethyl-3,4-dihydro-2H-thiochromen-4-amine.
What is the SMILES notation for 6-bromo-N-ethyl-3,4-dihydro-2H-thiochromen-4-amine?
The canonical SMILES for 6-bromo-N-ethyl-3,4-dihydro-2H-thiochromen-4-amine is CCNC1CCSc2ccc(Br)cc21.
What is the InChIKey of 6-bromo-N-ethyl-3,4-dihydro-2H-thiochromen-4-amine?
The InChIKey is RPXFUNFOAAVJPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNS/c1-2-13-10-5-6-14-11-4-3-8(12)7-9(10)11/h3-4,7,10,13H,2,5-6H2,1H3.
What are the key properties of 6-bromo-N-ethyl-3,4-dihydro-2H-thiochromen-4-amine?
6-bromo-N-ethyl-3,4-dihydro-2H-thiochromen-4-amine has a molecular weight of 272.21 g/mol, XLogP of 3.60, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-ethyl-3,4-dihydro-2H-thiochromen-4-amine is sourced from PubChem (CID 43539490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).