5-(2-chlorophenyl)-8-nitro-1,3-dihydro-1,4-benzodiazepine-2-thione

C15H10ClN3O2S — CID 19865803

IUPAC5-(2-chlorophenyl)-8-nitro-1,3-dihydro-1,4-benzodiazepine-2-thione
SMILESO=[N+]([O-])c1ccc2c(c1)NC(=S)CN=C2c1ccccc1Cl
InChIInChI=1S/C15H10ClN3O2S/c16-12-4-2-1-3-10(12)15-11-6-5-9(19(20)21)7-13(11)18-14(22)8-17-15/h1-7H,8H2,(H,18,22)
InChIKeyMEFSWIBUOIENBJ-UHFFFAOYSA-N
MW331.78 g/mol
LogP3.84
Rot. Bonds2

About 5-(2-chlorophenyl)-8-nitro-1,3-dihydro-1,4-benzodiazepine-2-thione

5-(2-chlorophenyl)-8-nitro-1,3-dihydro-1,4-benzodiazepine-2-thione (PubChem CID 19865803) has the molecular formula C15H10ClN3O2S and a molecular weight of 331.78 g/mol. Its IUPAC name is 5-(2-chlorophenyl)-8-nitro-1,3-dihydro-1,4-benzodiazepine-2-thione.

Molecular Properties

Compound Name5-(2-chlorophenyl)-8-nitro-1,3-dihydro-1,4-benzodiazepine-2-thione
PubChem CID19865803
Molecular FormulaC15H10ClN3O2S
Molecular Weight331.78 g/mol
Exact Mass331.02
IUPAC Name5-(2-chlorophenyl)-8-nitro-1,3-dihydro-1,4-benzodiazepine-2-thione
SMILESO=[N+]([O-])c1ccc2c(c1)NC(=S)CN=C2c1ccccc1Cl
InChIInChI=1S/C15H10ClN3O2S/c16-12-4-2-1-3-10(12)15-11-6-5-9(19(20)21)7-13(11)18-14(22)8-17-15/h1-7H,8H2,(H,18,22)
InChIKeyMEFSWIBUOIENBJ-UHFFFAOYSA-N
XLogP3.84
TPSA67.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.78
LogP ≤ 53.84
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'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2-chlorophenyl)-8-nitro-1,3-dihydro-1,4-benzodiazepine-2-thione?
The IUPAC name of 5-(2-chlorophenyl)-8-nitro-1,3-dihydro-1,4-benzodiazepine-2-thione (CID 19865803) is 5-(2-chlorophenyl)-8-nitro-1,3-dihydro-1,4-benzodiazepine-2-thione.
What is the SMILES notation for 5-(2-chlorophenyl)-8-nitro-1,3-dihydro-1,4-benzodiazepine-2-thione?
The canonical SMILES for 5-(2-chlorophenyl)-8-nitro-1,3-dihydro-1,4-benzodiazepine-2-thione is O=[N+]([O-])c1ccc2c(c1)NC(=S)CN=C2c1ccccc1Cl.
What is the InChIKey of 5-(2-chlorophenyl)-8-nitro-1,3-dihydro-1,4-benzodiazepine-2-thione?
The InChIKey is MEFSWIBUOIENBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClN3O2S/c16-12-4-2-1-3-10(12)15-11-6-5-9(19(20)21)7-13(11)18-14(22)8-17-15/h1-7H,8H2,(H,18,22).
What are the key properties of 5-(2-chlorophenyl)-8-nitro-1,3-dihydro-1,4-benzodiazepine-2-thione?
5-(2-chlorophenyl)-8-nitro-1,3-dihydro-1,4-benzodiazepine-2-thione has a molecular weight of 331.78 g/mol, XLogP of 3.84, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chlorophenyl)-8-nitro-1,3-dihydro-1,4-benzodiazepine-2-thione is sourced from PubChem (CID 19865803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).