2-methylsulfanyl-3-phenyl-5H-1,3-benzodiazepine-4-thione

C16H14N2S2 — CID 102166943

IUPAC2-methylsulfanyl-3-phenyl-5H-1,3-benzodiazepine-4-thione
SMILESCSC1=Nc2ccccc2CC(=S)N1c1ccccc1
InChIInChI=1S/C16H14N2S2/c1-20-16-17-14-10-6-5-7-12(14)11-15(19)18(16)13-8-3-2-4-9-13/h2-10H,11H2,1H3
InChIKeyBRKLILIOYJIYLL-UHFFFAOYSA-N
MW298.44 g/mol
LogP4.43
Rot. Bonds1

About 2-methylsulfanyl-3-phenyl-5H-1,3-benzodiazepine-4-thione

2-methylsulfanyl-3-phenyl-5H-1,3-benzodiazepine-4-thione (PubChem CID 102166943) has the molecular formula C16H14N2S2 and a molecular weight of 298.44 g/mol. Its IUPAC name is 2-methylsulfanyl-3-phenyl-5H-1,3-benzodiazepine-4-thione.

Molecular Properties

Compound Name2-methylsulfanyl-3-phenyl-5H-1,3-benzodiazepine-4-thione
PubChem CID102166943
Molecular FormulaC16H14N2S2
Molecular Weight298.44 g/mol
Exact Mass298.06
IUPAC Name2-methylsulfanyl-3-phenyl-5H-1,3-benzodiazepine-4-thione
SMILESCSC1=Nc2ccccc2CC(=S)N1c1ccccc1
InChIInChI=1S/C16H14N2S2/c1-20-16-17-14-10-6-5-7-12(14)11-15(19)18(16)13-8-3-2-4-9-13/h2-10H,11H2,1H3
InChIKeyBRKLILIOYJIYLL-UHFFFAOYSA-N
XLogP4.43
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.44
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-3-phenyl-5H-1,3-benzodiazepine-4-thione?
The IUPAC name of 2-methylsulfanyl-3-phenyl-5H-1,3-benzodiazepine-4-thione (CID 102166943) is 2-methylsulfanyl-3-phenyl-5H-1,3-benzodiazepine-4-thione.
What is the SMILES notation for 2-methylsulfanyl-3-phenyl-5H-1,3-benzodiazepine-4-thione?
The canonical SMILES for 2-methylsulfanyl-3-phenyl-5H-1,3-benzodiazepine-4-thione is CSC1=Nc2ccccc2CC(=S)N1c1ccccc1.
What is the InChIKey of 2-methylsulfanyl-3-phenyl-5H-1,3-benzodiazepine-4-thione?
The InChIKey is BRKLILIOYJIYLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2S2/c1-20-16-17-14-10-6-5-7-12(14)11-15(19)18(16)13-8-3-2-4-9-13/h2-10H,11H2,1H3.
What are the key properties of 2-methylsulfanyl-3-phenyl-5H-1,3-benzodiazepine-4-thione?
2-methylsulfanyl-3-phenyl-5H-1,3-benzodiazepine-4-thione has a molecular weight of 298.44 g/mol, XLogP of 4.43, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-3-phenyl-5H-1,3-benzodiazepine-4-thione is sourced from PubChem (CID 102166943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).