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

C16H14N2S — CID 5377745

IUPAC7-methyl-5-phenyl-1,3-dihydro-1,4-benzodiazepine-2-thione
SMILESCc1ccc2c(c1)C(c1ccccc1)=NCC(=S)N2
InChIInChI=1S/C16H14N2S/c1-11-7-8-14-13(9-11)16(17-10-15(19)18-14)12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H,18,19)
InChIKeyVQVPZQSSNYRPQH-UHFFFAOYSA-N
MW266.37 g/mol
LogP3.59
Rot. Bonds1

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

7-methyl-5-phenyl-1,3-dihydro-1,4-benzodiazepine-2-thione (PubChem CID 5377745) has the molecular formula C16H14N2S and a molecular weight of 266.37 g/mol. Its IUPAC name is 7-methyl-5-phenyl-1,3-dihydro-1,4-benzodiazepine-2-thione.

Molecular Properties

Compound Name7-methyl-5-phenyl-1,3-dihydro-1,4-benzodiazepine-2-thione
PubChem CID5377745
Molecular FormulaC16H14N2S
Molecular Weight266.37 g/mol
Exact Mass266.09
IUPAC Name7-methyl-5-phenyl-1,3-dihydro-1,4-benzodiazepine-2-thione
SMILESCc1ccc2c(c1)C(c1ccccc1)=NCC(=S)N2
InChIInChI=1S/C16H14N2S/c1-11-7-8-14-13(9-11)16(17-10-15(19)18-14)12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H,18,19)
InChIKeyVQVPZQSSNYRPQH-UHFFFAOYSA-N
XLogP3.59
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 ≤ 53.59
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-methyl-5-phenyl-1,3-dihydro-1,4-benzodiazepine-2-thione?
The IUPAC name of 7-methyl-5-phenyl-1,3-dihydro-1,4-benzodiazepine-2-thione (CID 5377745) is 7-methyl-5-phenyl-1,3-dihydro-1,4-benzodiazepine-2-thione.
What is the SMILES notation for 7-methyl-5-phenyl-1,3-dihydro-1,4-benzodiazepine-2-thione?
The canonical SMILES for 7-methyl-5-phenyl-1,3-dihydro-1,4-benzodiazepine-2-thione is Cc1ccc2c(c1)C(c1ccccc1)=NCC(=S)N2.
What is the InChIKey of 7-methyl-5-phenyl-1,3-dihydro-1,4-benzodiazepine-2-thione?
The InChIKey is VQVPZQSSNYRPQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2S/c1-11-7-8-14-13(9-11)16(17-10-15(19)18-14)12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H,18,19).
What are the key properties of 7-methyl-5-phenyl-1,3-dihydro-1,4-benzodiazepine-2-thione?
7-methyl-5-phenyl-1,3-dihydro-1,4-benzodiazepine-2-thione has a molecular weight of 266.37 g/mol, XLogP of 3.59, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-5-phenyl-1,3-dihydro-1,4-benzodiazepine-2-thione is sourced from PubChem (CID 5377745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).