3-methyl-6-phenylsulfanyl-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol;hydrobromide

C17H20BrNO2S — CID 12668037

IUPAC3-methyl-6-phenylsulfanyl-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol;hydrobromide
SMILESBr.CN1CCc2cc(O)c(O)c(Sc3ccccc3)c2CC1
InChIInChI=1S/C17H19NO2S.BrH/c1-18-9-7-12-11-15(19)16(20)17(14(12)8-10-18)21-13-5-3-2-4-6-13;/h2-6,11,19-20H,7-10H2,1H3;1H
InChIKeyQNYLUARCYAZETH-UHFFFAOYSA-N
MW382.32 g/mol
LogP3.86
Rot. Bonds2

About 3-methyl-6-phenylsulfanyl-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol;hydrobromide

3-methyl-6-phenylsulfanyl-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol;hydrobromide (PubChem CID 12668037) has the molecular formula C17H20BrNO2S and a molecular weight of 382.32 g/mol. Its IUPAC name is 3-methyl-6-phenylsulfanyl-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol;hydrobromide.

Molecular Properties

Compound Name3-methyl-6-phenylsulfanyl-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol;hydrobromide
PubChem CID12668037
Molecular FormulaC17H20BrNO2S
Molecular Weight382.32 g/mol
Exact Mass381.04
IUPAC Name3-methyl-6-phenylsulfanyl-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol;hydrobromide
SMILESBr.CN1CCc2cc(O)c(O)c(Sc3ccccc3)c2CC1
InChIInChI=1S/C17H19NO2S.BrH/c1-18-9-7-12-11-15(19)16(20)17(14(12)8-10-18)21-13-5-3-2-4-6-13;/h2-6,11,19-20H,7-10H2,1H3;1H
InChIKeyQNYLUARCYAZETH-UHFFFAOYSA-N
XLogP3.86
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.32
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze 3-methyl-6-phenylsulfanyl-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol;hydrobromide 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 3-methyl-6-phenylsulfanyl-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol;hydrobromide?
The IUPAC name of 3-methyl-6-phenylsulfanyl-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol;hydrobromide (CID 12668037) is 3-methyl-6-phenylsulfanyl-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol;hydrobromide.
What is the SMILES notation for 3-methyl-6-phenylsulfanyl-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol;hydrobromide?
The canonical SMILES for 3-methyl-6-phenylsulfanyl-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol;hydrobromide is Br.CN1CCc2cc(O)c(O)c(Sc3ccccc3)c2CC1.
What is the InChIKey of 3-methyl-6-phenylsulfanyl-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol;hydrobromide?
The InChIKey is QNYLUARCYAZETH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO2S.BrH/c1-18-9-7-12-11-15(19)16(20)17(14(12)8-10-18)21-13-5-3-2-4-6-13;/h2-6,11,19-20H,7-10H2,1H3;1H.
What are the key properties of 3-methyl-6-phenylsulfanyl-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol;hydrobromide?
3-methyl-6-phenylsulfanyl-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol;hydrobromide has a molecular weight of 382.32 g/mol, XLogP of 3.86, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-phenylsulfanyl-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol;hydrobromide is sourced from PubChem (CID 12668037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).