7-nitro-5-phenyl-1,3-dihydro-1,4-benzodiazepine-2-thione

C15H11N3O2S — CID 5378491

IUPAC7-nitro-5-phenyl-1,3-dihydro-1,4-benzodiazepine-2-thione
SMILESO=[N+]([O-])c1ccc2c(c1)C(c1ccccc1)=NCC(=S)N2
InChIInChI=1S/C15H11N3O2S/c19-18(20)11-6-7-13-12(8-11)15(16-9-14(21)17-13)10-4-2-1-3-5-10/h1-8H,9H2,(H,17,21)
InChIKeyGEAUJEFXEUWJQP-UHFFFAOYSA-N
MW297.34 g/mol
LogP3.19
Rot. Bonds2

About 7-nitro-5-phenyl-1,3-dihydro-1,4-benzodiazepine-2-thione

7-nitro-5-phenyl-1,3-dihydro-1,4-benzodiazepine-2-thione (PubChem CID 5378491) has the molecular formula C15H11N3O2S and a molecular weight of 297.34 g/mol. Its IUPAC name is 7-nitro-5-phenyl-1,3-dihydro-1,4-benzodiazepine-2-thione.

Molecular Properties

Compound Name7-nitro-5-phenyl-1,3-dihydro-1,4-benzodiazepine-2-thione
PubChem CID5378491
Molecular FormulaC15H11N3O2S
Molecular Weight297.34 g/mol
Exact Mass297.06
IUPAC Name7-nitro-5-phenyl-1,3-dihydro-1,4-benzodiazepine-2-thione
SMILESO=[N+]([O-])c1ccc2c(c1)C(c1ccccc1)=NCC(=S)N2
InChIInChI=1S/C15H11N3O2S/c19-18(20)11-6-7-13-12(8-11)15(16-9-14(21)17-13)10-4-2-1-3-5-10/h1-8H,9H2,(H,17,21)
InChIKeyGEAUJEFXEUWJQP-UHFFFAOYSA-N
XLogP3.19
TPSA67.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.34
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 7-nitro-5-phenyl-1,3-dihydro-1,4-benzodiazepine-2-thione with MolForge

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

Launch Full Analysis

Related Compounds

Nitrazepam
CID 4506
Norflunitrazepam
CID 520217
7-nitro-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepine
CID 4917312
3-Methyl-5-phenyl-1,3-dihydro-1,4-benzodiazepine-2-thione
CID 139414144
1,3-Dihydro-9-methyl-7-nitro-5-phenyl-2H-1,4-benzodiazepin-2-one
CID 23275845
7-Nitro-1,3-dihydro-5-(2-nitrophenyl)-2H-1,4-benzodiazepine-2-one
CID 23276342
5-Phenyl-1,3-dihydro-2H-1,4-benzodiazepine-2-thione
CID 2802905
1,3-dihydro-5-(o-fluorophenyl)-2H-1,4-benzodiazepine-2-thione
CID 9838314
(+)-5-(o-chlorophenyl)-1,3-dihydro-3-methyl-7-nitro-2H-1,4-benzodiazepin-2-thione
CID 20494331
9-Nitro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 90678828
7-Nitro-5-(3-nitrophenyl)-1,3-dihydro-1,4-benzodiazepin-2-one
CID 2835726
(3S)-3-methyl-5-phenyl-1,3-dihydro-1,4-benzodiazepine-2-thione
CID 145966943

Frequently Asked Questions

What is the IUPAC name of 7-nitro-5-phenyl-1,3-dihydro-1,4-benzodiazepine-2-thione?
The IUPAC name of 7-nitro-5-phenyl-1,3-dihydro-1,4-benzodiazepine-2-thione (CID 5378491) is 7-nitro-5-phenyl-1,3-dihydro-1,4-benzodiazepine-2-thione.
What is the SMILES notation for 7-nitro-5-phenyl-1,3-dihydro-1,4-benzodiazepine-2-thione?
The canonical SMILES for 7-nitro-5-phenyl-1,3-dihydro-1,4-benzodiazepine-2-thione is O=[N+]([O-])c1ccc2c(c1)C(c1ccccc1)=NCC(=S)N2.
What is the InChIKey of 7-nitro-5-phenyl-1,3-dihydro-1,4-benzodiazepine-2-thione?
The InChIKey is GEAUJEFXEUWJQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O2S/c19-18(20)11-6-7-13-12(8-11)15(16-9-14(21)17-13)10-4-2-1-3-5-10/h1-8H,9H2,(H,17,21).
What are the key properties of 7-nitro-5-phenyl-1,3-dihydro-1,4-benzodiazepine-2-thione?
7-nitro-5-phenyl-1,3-dihydro-1,4-benzodiazepine-2-thione has a molecular weight of 297.34 g/mol, XLogP of 3.19, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-nitro-5-phenyl-1,3-dihydro-1,4-benzodiazepine-2-thione is sourced from PubChem (CID 5378491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).