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

C15H10Cl2N2S — CID 826703

IUPAC7-chloro-5-(2-chlorophenyl)-1,3-dihydro-1,4-benzodiazepine-2-thione
SMILESS=C1CN=C(c2ccccc2Cl)c2cc(Cl)ccc2N1
InChIInChI=1S/C15H10Cl2N2S/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)
InChIKeyKFUPVMCNARYHKM-UHFFFAOYSA-N
MW321.23 g/mol
LogP4.58
Rot. Bonds1

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

7-chloro-5-(2-chlorophenyl)-1,3-dihydro-1,4-benzodiazepine-2-thione (PubChem CID 826703) has the molecular formula C15H10Cl2N2S and a molecular weight of 321.23 g/mol. Its IUPAC name is 7-chloro-5-(2-chlorophenyl)-1,3-dihydro-1,4-benzodiazepine-2-thione.

Molecular Properties

Compound Name7-chloro-5-(2-chlorophenyl)-1,3-dihydro-1,4-benzodiazepine-2-thione
PubChem CID826703
Molecular FormulaC15H10Cl2N2S
Molecular Weight321.23 g/mol
Exact Mass319.99
IUPAC Name7-chloro-5-(2-chlorophenyl)-1,3-dihydro-1,4-benzodiazepine-2-thione
SMILESS=C1CN=C(c2ccccc2Cl)c2cc(Cl)ccc2N1
InChIInChI=1S/C15H10Cl2N2S/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)
InChIKeyKFUPVMCNARYHKM-UHFFFAOYSA-N
XLogP4.58
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.23
LogP ≤ 54.58
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-chlorophenyl)-1,3-dihydro-1,4-benzodiazepine-2-thione?
The IUPAC name of 7-chloro-5-(2-chlorophenyl)-1,3-dihydro-1,4-benzodiazepine-2-thione (CID 826703) is 7-chloro-5-(2-chlorophenyl)-1,3-dihydro-1,4-benzodiazepine-2-thione.
What is the SMILES notation for 7-chloro-5-(2-chlorophenyl)-1,3-dihydro-1,4-benzodiazepine-2-thione?
The canonical SMILES for 7-chloro-5-(2-chlorophenyl)-1,3-dihydro-1,4-benzodiazepine-2-thione is S=C1CN=C(c2ccccc2Cl)c2cc(Cl)ccc2N1.
What is the InChIKey of 7-chloro-5-(2-chlorophenyl)-1,3-dihydro-1,4-benzodiazepine-2-thione?
The InChIKey is KFUPVMCNARYHKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10Cl2N2S/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-chlorophenyl)-1,3-dihydro-1,4-benzodiazepine-2-thione?
7-chloro-5-(2-chlorophenyl)-1,3-dihydro-1,4-benzodiazepine-2-thione has a molecular weight of 321.23 g/mol, XLogP of 4.58, 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-chlorophenyl)-1,3-dihydro-1,4-benzodiazepine-2-thione is sourced from PubChem (CID 826703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).