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

C22H16Cl2N2S — CID 139414162

IUPAC3-benzyl-7-chloro-5-(2-chlorophenyl)-1,3-dihydro-1,4-benzodiazepine-2-thione
SMILESS=C1Nc2ccc(Cl)cc2C(c2ccccc2Cl)=NC1Cc1ccccc1
InChIInChI=1S/C22H16Cl2N2S/c23-15-10-11-19-17(13-15)21(16-8-4-5-9-18(16)24)25-20(22(27)26-19)12-14-6-2-1-3-7-14/h1-11,13,20H,12H2,(H,26,27)
InChIKeyBIFRYXHFNKGEPU-UHFFFAOYSA-N
MW411.36 g/mol
LogP6.20
Rot. Bonds3

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

3-benzyl-7-chloro-5-(2-chlorophenyl)-1,3-dihydro-1,4-benzodiazepine-2-thione (PubChem CID 139414162) has the molecular formula C22H16Cl2N2S and a molecular weight of 411.36 g/mol. Its IUPAC name is 3-benzyl-7-chloro-5-(2-chlorophenyl)-1,3-dihydro-1,4-benzodiazepine-2-thione.

Molecular Properties

Compound Name3-benzyl-7-chloro-5-(2-chlorophenyl)-1,3-dihydro-1,4-benzodiazepine-2-thione
PubChem CID139414162
Molecular FormulaC22H16Cl2N2S
Molecular Weight411.36 g/mol
Exact Mass410.04
IUPAC Name3-benzyl-7-chloro-5-(2-chlorophenyl)-1,3-dihydro-1,4-benzodiazepine-2-thione
SMILESS=C1Nc2ccc(Cl)cc2C(c2ccccc2Cl)=NC1Cc1ccccc1
InChIInChI=1S/C22H16Cl2N2S/c23-15-10-11-19-17(13-15)21(16-8-4-5-9-18(16)24)25-20(22(27)26-19)12-14-6-2-1-3-7-14/h1-11,13,20H,12H2,(H,26,27)
InChIKeyBIFRYXHFNKGEPU-UHFFFAOYSA-N
XLogP6.20
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.36
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-benzyl-7-chloro-5-phenyl-1,3-dihydro-1,4-benzodiazepine-2-thione
CID 139413985
(3S)-7-chloro-5-phenyl-3-propyl-1,3-dihydro-1,4-benzodiazepine-2-thione
CID 139414044
3-benzyl-7-chloro-5-(4-hydroxyphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one;2-methylpropane
CID 158855296
3-benzyl-7-chloro-5-(2-hydroxy-2,3-dihydro-1H-benzimidazol-5-yl)-1,3-dihydro-1,4-benzodiazepin-2-one
CID 145475835
7-chloro-5-(2-chlorophenyl)-3-hydroxy-1,3-dihydro-1,4-benzodiazepin-2-one;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 67919374
potassium;7-chloro-5-(2-chlorophenyl)-3-hydroxy-1,3-dihydro-1,4-benzodiazepin-2-one;hydride
CID 175366173
acetic acid;7-chloro-5-(2-chlorophenyl)-3-hydroxy-1,3-dihydro-1,4-benzodiazepin-2-one
CID 23617880
7-chloro-5-(2-chlorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepine-3-carboxamide
CID 13386708
7-chloro-3-[(3-ethylphenyl)methyl]-5-(4-methylphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one
CID 145475879
(3S)-7-chloro-3-(cyclopropylmethyl)-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 139414077
N-[4-(3-benzyl-7-chloro-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl)phenyl]-4-(dimethylamino)butanamide;ethane
CID 123819680
7-chloro-3-cyclopropyl-5-phenyl-1,3-dihydro-1,4-benzodiazepine-2-thione
CID 139414026

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-7-chloro-5-(2-chlorophenyl)-1,3-dihydro-1,4-benzodiazepine-2-thione?
The IUPAC name of 3-benzyl-7-chloro-5-(2-chlorophenyl)-1,3-dihydro-1,4-benzodiazepine-2-thione (CID 139414162) is 3-benzyl-7-chloro-5-(2-chlorophenyl)-1,3-dihydro-1,4-benzodiazepine-2-thione.
What is the SMILES notation for 3-benzyl-7-chloro-5-(2-chlorophenyl)-1,3-dihydro-1,4-benzodiazepine-2-thione?
The canonical SMILES for 3-benzyl-7-chloro-5-(2-chlorophenyl)-1,3-dihydro-1,4-benzodiazepine-2-thione is S=C1Nc2ccc(Cl)cc2C(c2ccccc2Cl)=NC1Cc1ccccc1.
What is the InChIKey of 3-benzyl-7-chloro-5-(2-chlorophenyl)-1,3-dihydro-1,4-benzodiazepine-2-thione?
The InChIKey is BIFRYXHFNKGEPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16Cl2N2S/c23-15-10-11-19-17(13-15)21(16-8-4-5-9-18(16)24)25-20(22(27)26-19)12-14-6-2-1-3-7-14/h1-11,13,20H,12H2,(H,26,27).
What are the key properties of 3-benzyl-7-chloro-5-(2-chlorophenyl)-1,3-dihydro-1,4-benzodiazepine-2-thione?
3-benzyl-7-chloro-5-(2-chlorophenyl)-1,3-dihydro-1,4-benzodiazepine-2-thione has a molecular weight of 411.36 g/mol, XLogP of 6.20, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-7-chloro-5-(2-chlorophenyl)-1,3-dihydro-1,4-benzodiazepine-2-thione is sourced from PubChem (CID 139414162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).