3-methyl-5-phenyl-1,3-dihydro-1,4-benzodiazepine-2-thione

C16H14N2S — CID 139414144

IUPAC3-methyl-5-phenyl-1,3-dihydro-1,4-benzodiazepine-2-thione
SMILESCC1N=C(c2ccccc2)c2ccccc2NC1=S
InChIInChI=1S/C16H14N2S/c1-11-16(19)18-14-10-6-5-9-13(14)15(17-11)12-7-3-2-4-8-12/h2-11H,1H3,(H,18,19)
InChIKeyXAKZMACUHWPQLE-UHFFFAOYSA-N
MW266.37 g/mol
LogP3.67
Rot. Bonds1

About 3-methyl-5-phenyl-1,3-dihydro-1,4-benzodiazepine-2-thione

3-methyl-5-phenyl-1,3-dihydro-1,4-benzodiazepine-2-thione (PubChem CID 139414144) has the molecular formula C16H14N2S and a molecular weight of 266.37 g/mol. Its IUPAC name is 3-methyl-5-phenyl-1,3-dihydro-1,4-benzodiazepine-2-thione.

Molecular Properties

Compound Name3-methyl-5-phenyl-1,3-dihydro-1,4-benzodiazepine-2-thione
PubChem CID139414144
Molecular FormulaC16H14N2S
Molecular Weight266.37 g/mol
Exact Mass266.09
IUPAC Name3-methyl-5-phenyl-1,3-dihydro-1,4-benzodiazepine-2-thione
SMILESCC1N=C(c2ccccc2)c2ccccc2NC1=S
InChIInChI=1S/C16H14N2S/c1-11-16(19)18-14-10-6-5-9-13(14)15(17-11)12-7-3-2-4-8-12/h2-11H,1H3,(H,18,19)
InChIKeyXAKZMACUHWPQLE-UHFFFAOYSA-N
XLogP3.67
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 53.67
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 3-methyl-5-phenyl-1,3-dihydro-1,4-benzodiazepine-2-thione?
The IUPAC name of 3-methyl-5-phenyl-1,3-dihydro-1,4-benzodiazepine-2-thione (CID 139414144) is 3-methyl-5-phenyl-1,3-dihydro-1,4-benzodiazepine-2-thione.
What is the SMILES notation for 3-methyl-5-phenyl-1,3-dihydro-1,4-benzodiazepine-2-thione?
The canonical SMILES for 3-methyl-5-phenyl-1,3-dihydro-1,4-benzodiazepine-2-thione is CC1N=C(c2ccccc2)c2ccccc2NC1=S.
What is the InChIKey of 3-methyl-5-phenyl-1,3-dihydro-1,4-benzodiazepine-2-thione?
The InChIKey is XAKZMACUHWPQLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2S/c1-11-16(19)18-14-10-6-5-9-13(14)15(17-11)12-7-3-2-4-8-12/h2-11H,1H3,(H,18,19).
What are the key properties of 3-methyl-5-phenyl-1,3-dihydro-1,4-benzodiazepine-2-thione?
3-methyl-5-phenyl-1,3-dihydro-1,4-benzodiazepine-2-thione has a molecular weight of 266.37 g/mol, XLogP of 3.67, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-phenyl-1,3-dihydro-1,4-benzodiazepine-2-thione is sourced from PubChem (CID 139414144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).