7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepine-2-thione

C16H13ClN2S — CID 17931

IUPAC7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepine-2-thione
SMILESCN1C(=S)CN=C(c2ccccc2)c2cc(Cl)ccc21
InChIInChI=1S/C16H13ClN2S/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3
InChIKeyMWGWTOPCKLQYEU-UHFFFAOYSA-N
MW300.81 g/mol
LogP3.95
Rot. Bonds1

About 7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepine-2-thione

7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepine-2-thione (PubChem CID 17931) has the molecular formula C16H13ClN2S and a molecular weight of 300.81 g/mol. Its IUPAC name is 7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepine-2-thione.

Molecular Properties

Compound Name7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepine-2-thione
PubChem CID17931
Molecular FormulaC16H13ClN2S
Molecular Weight300.81 g/mol
Exact Mass300.05
IUPAC Name7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepine-2-thione
SMILESCN1C(=S)CN=C(c2ccccc2)c2cc(Cl)ccc21
InChIInChI=1S/C16H13ClN2S/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3
InChIKeyMWGWTOPCKLQYEU-UHFFFAOYSA-N
XLogP3.95
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.81
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Diazepam
CID 3016
Flurazepam
CID 3393
Ro 5-4864
CID 1688
Prazepam
CID 4890
Quazepam
CID 4999
Halazepam
CID 31640
Medazepam
CID 4041
Pinazepam
CID 40391
Fludiazepam
CID 3369
Chlorodiazepam
CID 76168
Flurazepam Hydrochloride
CID 14434
Tetrazepam
CID 25215

Frequently Asked Questions

What is the IUPAC name of 7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepine-2-thione?
The IUPAC name of 7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepine-2-thione (CID 17931) is 7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepine-2-thione.
What is the SMILES notation for 7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepine-2-thione?
The canonical SMILES for 7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepine-2-thione is CN1C(=S)CN=C(c2ccccc2)c2cc(Cl)ccc21.
What is the InChIKey of 7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepine-2-thione?
The InChIKey is MWGWTOPCKLQYEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2S/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3.
What are the key properties of 7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepine-2-thione?
7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepine-2-thione has a molecular weight of 300.81 g/mol, XLogP of 3.95, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepine-2-thione is sourced from PubChem (CID 17931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).