7-chloro-5-(2-fluorophenyl)-1,3-dihydro-1,4-benzodiazepine-2-thione

C15H10ClFN2S — CID 3081966

IUPAC7-chloro-5-(2-fluorophenyl)-1,3-dihydro-1,4-benzodiazepine-2-thione
SMILESFc1ccccc1C1=NCC(=S)Nc2ccc(Cl)cc21
InChIInChI=1S/C15H10ClFN2S/c16-9-5-6-13-11(7-9)15(18-8-14(20)19-13)10-3-1-2-4-12(10)17/h1-7H,8H2,(H,19,20)
InChIKeyUAFWJQYZZIJGPD-UHFFFAOYSA-N
MW304.78 g/mol
LogP4.07
Rot. Bonds1

About 7-chloro-5-(2-fluorophenyl)-1,3-dihydro-1,4-benzodiazepine-2-thione

7-chloro-5-(2-fluorophenyl)-1,3-dihydro-1,4-benzodiazepine-2-thione (PubChem CID 3081966) has the molecular formula C15H10ClFN2S and a molecular weight of 304.78 g/mol. Its IUPAC name is 7-chloro-5-(2-fluorophenyl)-1,3-dihydro-1,4-benzodiazepine-2-thione.

Molecular Properties

Compound Name7-chloro-5-(2-fluorophenyl)-1,3-dihydro-1,4-benzodiazepine-2-thione
PubChem CID3081966
Molecular FormulaC15H10ClFN2S
Molecular Weight304.78 g/mol
Exact Mass304.02
IUPAC Name7-chloro-5-(2-fluorophenyl)-1,3-dihydro-1,4-benzodiazepine-2-thione
SMILESFc1ccccc1C1=NCC(=S)Nc2ccc(Cl)cc21
InChIInChI=1S/C15H10ClFN2S/c16-9-5-6-13-11(7-9)15(18-8-14(20)19-13)10-3-1-2-4-12(10)17/h1-7H,8H2,(H,19,20)
InChIKeyUAFWJQYZZIJGPD-UHFFFAOYSA-N
XLogP4.07
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.78
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-chloro-5-(2-fluorophenyl)-1,3-dihydro-1,4-benzodiazepine-2-thione?
The IUPAC name of 7-chloro-5-(2-fluorophenyl)-1,3-dihydro-1,4-benzodiazepine-2-thione (CID 3081966) is 7-chloro-5-(2-fluorophenyl)-1,3-dihydro-1,4-benzodiazepine-2-thione.
What is the SMILES notation for 7-chloro-5-(2-fluorophenyl)-1,3-dihydro-1,4-benzodiazepine-2-thione?
The canonical SMILES for 7-chloro-5-(2-fluorophenyl)-1,3-dihydro-1,4-benzodiazepine-2-thione is Fc1ccccc1C1=NCC(=S)Nc2ccc(Cl)cc21.
What is the InChIKey of 7-chloro-5-(2-fluorophenyl)-1,3-dihydro-1,4-benzodiazepine-2-thione?
The InChIKey is UAFWJQYZZIJGPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClFN2S/c16-9-5-6-13-11(7-9)15(18-8-14(20)19-13)10-3-1-2-4-12(10)17/h1-7H,8H2,(H,19,20).
What are the key properties of 7-chloro-5-(2-fluorophenyl)-1,3-dihydro-1,4-benzodiazepine-2-thione?
7-chloro-5-(2-fluorophenyl)-1,3-dihydro-1,4-benzodiazepine-2-thione has a molecular weight of 304.78 g/mol, XLogP of 4.07, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-5-(2-fluorophenyl)-1,3-dihydro-1,4-benzodiazepine-2-thione is sourced from PubChem (CID 3081966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).