8-bromo-3-ethyl-5-pyridin-2-yl-1,3-dihydro-1,4-benzodiazepine-2-thione

C16H14BrN3S — CID 54351926

IUPAC8-bromo-3-ethyl-5-pyridin-2-yl-1,3-dihydro-1,4-benzodiazepine-2-thione
SMILESCCC1N=C(c2ccccn2)c2ccc(Br)cc2NC1=S
InChIInChI=1S/C16H14BrN3S/c1-2-12-16(21)20-14-9-10(17)6-7-11(14)15(19-12)13-5-3-4-8-18-13/h3-9,12H,2H2,1H3,(H,20,21)
InChIKeyUGJJUDSKQMDNFU-UHFFFAOYSA-N
MW360.28 g/mol
LogP4.21
Rot. Bonds2

About 8-bromo-3-ethyl-5-pyridin-2-yl-1,3-dihydro-1,4-benzodiazepine-2-thione

8-bromo-3-ethyl-5-pyridin-2-yl-1,3-dihydro-1,4-benzodiazepine-2-thione (PubChem CID 54351926) has the molecular formula C16H14BrN3S and a molecular weight of 360.28 g/mol. Its IUPAC name is 8-bromo-3-ethyl-5-pyridin-2-yl-1,3-dihydro-1,4-benzodiazepine-2-thione.

Molecular Properties

Compound Name8-bromo-3-ethyl-5-pyridin-2-yl-1,3-dihydro-1,4-benzodiazepine-2-thione
PubChem CID54351926
Molecular FormulaC16H14BrN3S
Molecular Weight360.28 g/mol
Exact Mass359.01
IUPAC Name8-bromo-3-ethyl-5-pyridin-2-yl-1,3-dihydro-1,4-benzodiazepine-2-thione
SMILESCCC1N=C(c2ccccn2)c2ccc(Br)cc2NC1=S
InChIInChI=1S/C16H14BrN3S/c1-2-12-16(21)20-14-9-10(17)6-7-11(14)15(19-12)13-5-3-4-8-18-13/h3-9,12H,2H2,1H3,(H,20,21)
InChIKeyUGJJUDSKQMDNFU-UHFFFAOYSA-N
XLogP4.21
TPSA37.28 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.28
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 8-bromo-3-ethyl-5-pyridin-2-yl-1,3-dihydro-1,4-benzodiazepine-2-thione?
The IUPAC name of 8-bromo-3-ethyl-5-pyridin-2-yl-1,3-dihydro-1,4-benzodiazepine-2-thione (CID 54351926) is 8-bromo-3-ethyl-5-pyridin-2-yl-1,3-dihydro-1,4-benzodiazepine-2-thione.
What is the SMILES notation for 8-bromo-3-ethyl-5-pyridin-2-yl-1,3-dihydro-1,4-benzodiazepine-2-thione?
The canonical SMILES for 8-bromo-3-ethyl-5-pyridin-2-yl-1,3-dihydro-1,4-benzodiazepine-2-thione is CCC1N=C(c2ccccn2)c2ccc(Br)cc2NC1=S.
What is the InChIKey of 8-bromo-3-ethyl-5-pyridin-2-yl-1,3-dihydro-1,4-benzodiazepine-2-thione?
The InChIKey is UGJJUDSKQMDNFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrN3S/c1-2-12-16(21)20-14-9-10(17)6-7-11(14)15(19-12)13-5-3-4-8-18-13/h3-9,12H,2H2,1H3,(H,20,21).
What are the key properties of 8-bromo-3-ethyl-5-pyridin-2-yl-1,3-dihydro-1,4-benzodiazepine-2-thione?
8-bromo-3-ethyl-5-pyridin-2-yl-1,3-dihydro-1,4-benzodiazepine-2-thione has a molecular weight of 360.28 g/mol, XLogP of 4.21, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-3-ethyl-5-pyridin-2-yl-1,3-dihydro-1,4-benzodiazepine-2-thione is sourced from PubChem (CID 54351926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).