1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

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

2.1.2 InChI

InChI=1S/C15H10ClN3O2S/c16-12-4-2-1-3-10(12)15-11-7-9(19(20)21)5-6-13(11)18-14(22)8-17-15/h1-7H,8H2,(H,18,22)

2.1.3 InChI Key

IZYKFSZYKIUTTE-UHFFFAOYSA-N

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 5-(2-chlorophenyl)-1,3-dihydro-7-nitro-2h-1,4-benzodiazepine-2-thione

2. 35628-48-9

3. Schembl7321391

4. Izykfszykiutte-uhfffaoysa-n

5. 5-(2-chlorophenyl)-7-nitro-3h-1,4-benzodiazepine-2(1h)-thione

6. 5-(2-chlorophenyl)-7-nitro-1,3-dihydro-2h-1,4-benzodiazepine-2-thione

7. 7-nitro-1,3-dihydro-5-(o-chlorophenyl)-2h-1,4-benzodiazepine-2-thione

2.3 Create Date

2007-02-07

3 Chemical and Physical Properties

Molecular Formula	C₁₅H₁₀ClN₃O₂S
Molecular Weight	331.8 g/mol
XLogP3	3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	1
Exact Mass	Da
Monoisotopic Mass	Da
Topological Polar Surface Area	102
Heavy Atom Count	22
Formal Charge	0
Complexity	494
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

CAS 35628-48-9