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

C15H10FIN2S — CID 14851833

IUPAC5-(2-fluorophenyl)-7-iodo-1,3-dihydro-1,4-benzodiazepine-2-thione
SMILESFc1ccccc1C1=NCC(=S)Nc2ccc(I)cc21
InChIInChI=1S/C15H10FIN2S/c16-12-4-2-1-3-10(12)15-11-7-9(17)5-6-13(11)19-14(20)8-18-15/h1-7H,8H2,(H,19,20)
InChIKeyITRNMQPSCGAUEL-UHFFFAOYSA-N
MW396.23 g/mol
LogP4.02
Rot. Bonds1

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

5-(2-fluorophenyl)-7-iodo-1,3-dihydro-1,4-benzodiazepine-2-thione (PubChem CID 14851833) has the molecular formula C15H10FIN2S and a molecular weight of 396.23 g/mol. Its IUPAC name is 5-(2-fluorophenyl)-7-iodo-1,3-dihydro-1,4-benzodiazepine-2-thione.

Molecular Properties

Compound Name5-(2-fluorophenyl)-7-iodo-1,3-dihydro-1,4-benzodiazepine-2-thione
PubChem CID14851833
Molecular FormulaC15H10FIN2S
Molecular Weight396.23 g/mol
Exact Mass395.96
IUPAC Name5-(2-fluorophenyl)-7-iodo-1,3-dihydro-1,4-benzodiazepine-2-thione
SMILESFc1ccccc1C1=NCC(=S)Nc2ccc(I)cc21
InChIInChI=1S/C15H10FIN2S/c16-12-4-2-1-3-10(12)15-11-7-9(17)5-6-13(11)19-14(20)8-18-15/h1-7H,8H2,(H,19,20)
InChIKeyITRNMQPSCGAUEL-UHFFFAOYSA-N
XLogP4.02
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.23
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-(2-fluorophenyl)-7-iodo-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

N-Desmethylquazepam
CID 3081966
Thionordiazepam
CID 826706
7-Bromo-1,3-dihydro-5-phenyl-2H-1,4-benzodiazepine-2-thione
CID 5379120
2H-1,5-Benzodiazepine-2-thione, 1,3-dihydro-4-phenyl-
CID 3032984
1,3-dihydro-7-(trifluoromethyl)-5-phenyl-2H-1,4-benzodiazepine-2-thione
CID 12947027
(3S)-5-phenyl-3-propan-2-yl-7-(trifluoromethyl)-1,3-dihydro-1,4-benzodiazepine-2-thione
CID 139414110
3-Methyl-5-phenyl-1,3-dihydro-1,4-benzodiazepine-2-thione
CID 139414144
2H-1,4-Benzodiazepine-2-thione, 1,3-dihydro-7-methyl-5-phenyl-
CID 5377745
7-Methyl-5-phenyl-3-propan-2-yl-1,3-dihydro-1,4-benzodiazepine-2-thione
CID 145976328
N-Desmethylflunitrazepam
CID 75849
1,4-Benzodiazpin-2-one,5-(2-F PH)
CID 13292074
(3S)-5,7-diphenyl-3-propan-2-yl-1,3-dihydro-1,4-benzodiazepine-2-thione
CID 139414036

Frequently Asked Questions

What is the IUPAC name of 5-(2-fluorophenyl)-7-iodo-1,3-dihydro-1,4-benzodiazepine-2-thione?
The IUPAC name of 5-(2-fluorophenyl)-7-iodo-1,3-dihydro-1,4-benzodiazepine-2-thione (CID 14851833) is 5-(2-fluorophenyl)-7-iodo-1,3-dihydro-1,4-benzodiazepine-2-thione.
What is the SMILES notation for 5-(2-fluorophenyl)-7-iodo-1,3-dihydro-1,4-benzodiazepine-2-thione?
The canonical SMILES for 5-(2-fluorophenyl)-7-iodo-1,3-dihydro-1,4-benzodiazepine-2-thione is Fc1ccccc1C1=NCC(=S)Nc2ccc(I)cc21.
What is the InChIKey of 5-(2-fluorophenyl)-7-iodo-1,3-dihydro-1,4-benzodiazepine-2-thione?
The InChIKey is ITRNMQPSCGAUEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10FIN2S/c16-12-4-2-1-3-10(12)15-11-7-9(17)5-6-13(11)19-14(20)8-18-15/h1-7H,8H2,(H,19,20).
What are the key properties of 5-(2-fluorophenyl)-7-iodo-1,3-dihydro-1,4-benzodiazepine-2-thione?
5-(2-fluorophenyl)-7-iodo-1,3-dihydro-1,4-benzodiazepine-2-thione has a molecular weight of 396.23 g/mol, XLogP of 4.02, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-fluorophenyl)-7-iodo-1,3-dihydro-1,4-benzodiazepine-2-thione is sourced from PubChem (CID 14851833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).