7-fluoro-8-(2-methoxyethoxy)-5-(2-methylphenyl)-1,3-dihydro-1,4-benzodiazepine-2-thione

C19H19FN2O2S — CID 163739712

IUPAC7-fluoro-8-(2-methoxyethoxy)-5-(2-methylphenyl)-1,3-dihydro-1,4-benzodiazepine-2-thione
SMILESCOCCOc1cc2c(cc1F)C(c1ccccc1C)=NCC(=S)N2
InChIInChI=1S/C19H19FN2O2S/c1-12-5-3-4-6-13(12)19-14-9-15(20)17(24-8-7-23-2)10-16(14)22-18(25)11-21-19/h3-6,9-10H,7-8,11H2,1-2H3,(H,22,25)
InChIKeyLGSCKIDWTHCUSN-UHFFFAOYSA-N
MW358.44 g/mol
LogP3.75
Rot. Bonds5

About 7-fluoro-8-(2-methoxyethoxy)-5-(2-methylphenyl)-1,3-dihydro-1,4-benzodiazepine-2-thione

7-fluoro-8-(2-methoxyethoxy)-5-(2-methylphenyl)-1,3-dihydro-1,4-benzodiazepine-2-thione (PubChem CID 163739712) has the molecular formula C19H19FN2O2S and a molecular weight of 358.44 g/mol. Its IUPAC name is 7-fluoro-8-(2-methoxyethoxy)-5-(2-methylphenyl)-1,3-dihydro-1,4-benzodiazepine-2-thione.

Molecular Properties

Compound Name7-fluoro-8-(2-methoxyethoxy)-5-(2-methylphenyl)-1,3-dihydro-1,4-benzodiazepine-2-thione
PubChem CID163739712
Molecular FormulaC19H19FN2O2S
Molecular Weight358.44 g/mol
Exact Mass358.12
IUPAC Name7-fluoro-8-(2-methoxyethoxy)-5-(2-methylphenyl)-1,3-dihydro-1,4-benzodiazepine-2-thione
SMILESCOCCOc1cc2c(cc1F)C(c1ccccc1C)=NCC(=S)N2
InChIInChI=1S/C19H19FN2O2S/c1-12-5-3-4-6-13(12)19-14-9-15(20)17(24-8-7-23-2)10-16(14)22-18(25)11-21-19/h3-6,9-10H,7-8,11H2,1-2H3,(H,22,25)
InChIKeyLGSCKIDWTHCUSN-UHFFFAOYSA-N
XLogP3.75
TPSA42.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-8-(2-methoxyethoxy)-5-(2-methylphenyl)-1,3-dihydro-1,4-benzodiazepine-2-thione?
The IUPAC name of 7-fluoro-8-(2-methoxyethoxy)-5-(2-methylphenyl)-1,3-dihydro-1,4-benzodiazepine-2-thione (CID 163739712) is 7-fluoro-8-(2-methoxyethoxy)-5-(2-methylphenyl)-1,3-dihydro-1,4-benzodiazepine-2-thione.
What is the SMILES notation for 7-fluoro-8-(2-methoxyethoxy)-5-(2-methylphenyl)-1,3-dihydro-1,4-benzodiazepine-2-thione?
The canonical SMILES for 7-fluoro-8-(2-methoxyethoxy)-5-(2-methylphenyl)-1,3-dihydro-1,4-benzodiazepine-2-thione is COCCOc1cc2c(cc1F)C(c1ccccc1C)=NCC(=S)N2.
What is the InChIKey of 7-fluoro-8-(2-methoxyethoxy)-5-(2-methylphenyl)-1,3-dihydro-1,4-benzodiazepine-2-thione?
The InChIKey is LGSCKIDWTHCUSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN2O2S/c1-12-5-3-4-6-13(12)19-14-9-15(20)17(24-8-7-23-2)10-16(14)22-18(25)11-21-19/h3-6,9-10H,7-8,11H2,1-2H3,(H,22,25).
What are the key properties of 7-fluoro-8-(2-methoxyethoxy)-5-(2-methylphenyl)-1,3-dihydro-1,4-benzodiazepine-2-thione?
7-fluoro-8-(2-methoxyethoxy)-5-(2-methylphenyl)-1,3-dihydro-1,4-benzodiazepine-2-thione has a molecular weight of 358.44 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-8-(2-methoxyethoxy)-5-(2-methylphenyl)-1,3-dihydro-1,4-benzodiazepine-2-thione is sourced from PubChem (CID 163739712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).