7,8-dimethoxy-3-methyl-1-phenyl-5H-2,3-benzodiazepine-4-thione

C18H18N2O2S — CID 10520190

IUPAC7,8-dimethoxy-3-methyl-1-phenyl-5H-2,3-benzodiazepine-4-thione
SMILESCOc1cc2c(cc1OC)C(c1ccccc1)=NN(C)C(=S)C2
InChIInChI=1S/C18H18N2O2S/c1-20-17(23)10-13-9-15(21-2)16(22-3)11-14(13)18(19-20)12-7-5-4-6-8-12/h4-9,11H,10H2,1-3H3
InChIKeyKQZVGDXDTVDQLA-UHFFFAOYSA-N
MW326.42 g/mol
LogP3.27
Rot. Bonds3

About 7,8-dimethoxy-3-methyl-1-phenyl-5H-2,3-benzodiazepine-4-thione

7,8-dimethoxy-3-methyl-1-phenyl-5H-2,3-benzodiazepine-4-thione (PubChem CID 10520190) has the molecular formula C18H18N2O2S and a molecular weight of 326.42 g/mol. Its IUPAC name is 7,8-dimethoxy-3-methyl-1-phenyl-5H-2,3-benzodiazepine-4-thione.

Molecular Properties

Compound Name7,8-dimethoxy-3-methyl-1-phenyl-5H-2,3-benzodiazepine-4-thione
PubChem CID10520190
Molecular FormulaC18H18N2O2S
Molecular Weight326.42 g/mol
Exact Mass326.11
IUPAC Name7,8-dimethoxy-3-methyl-1-phenyl-5H-2,3-benzodiazepine-4-thione
SMILESCOc1cc2c(cc1OC)C(c1ccccc1)=NN(C)C(=S)C2
InChIInChI=1S/C18H18N2O2S/c1-20-17(23)10-13-9-15(21-2)16(22-3)11-14(13)18(19-20)12-7-5-4-6-8-12/h4-9,11H,10H2,1-3H3
InChIKeyKQZVGDXDTVDQLA-UHFFFAOYSA-N
XLogP3.27
TPSA34.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7,8-dimethoxy-3-methyl-1-phenyl-5H-2,3-benzodiazepine-4-thione?
The IUPAC name of 7,8-dimethoxy-3-methyl-1-phenyl-5H-2,3-benzodiazepine-4-thione (CID 10520190) is 7,8-dimethoxy-3-methyl-1-phenyl-5H-2,3-benzodiazepine-4-thione.
What is the SMILES notation for 7,8-dimethoxy-3-methyl-1-phenyl-5H-2,3-benzodiazepine-4-thione?
The canonical SMILES for 7,8-dimethoxy-3-methyl-1-phenyl-5H-2,3-benzodiazepine-4-thione is COc1cc2c(cc1OC)C(c1ccccc1)=NN(C)C(=S)C2.
What is the InChIKey of 7,8-dimethoxy-3-methyl-1-phenyl-5H-2,3-benzodiazepine-4-thione?
The InChIKey is KQZVGDXDTVDQLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2S/c1-20-17(23)10-13-9-15(21-2)16(22-3)11-14(13)18(19-20)12-7-5-4-6-8-12/h4-9,11H,10H2,1-3H3.
What are the key properties of 7,8-dimethoxy-3-methyl-1-phenyl-5H-2,3-benzodiazepine-4-thione?
7,8-dimethoxy-3-methyl-1-phenyl-5H-2,3-benzodiazepine-4-thione has a molecular weight of 326.42 g/mol, XLogP of 3.27, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dimethoxy-3-methyl-1-phenyl-5H-2,3-benzodiazepine-4-thione is sourced from PubChem (CID 10520190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).