3-(pyridin-3-ylmethylsulfanyl)-2,5-dihydro-1H-2,4-benzodiazepine

C15H15N3S — CID 169005256

IUPAC3-(pyridin-3-ylmethylsulfanyl)-2,5-dihydro-1H-2,4-benzodiazepine
SMILESc1cncc(CSC2=NCc3ccccc3CN2)c1
InChIInChI=1S/C15H15N3S/c1-2-6-14-10-18-15(17-9-13(14)5-1)19-11-12-4-3-7-16-8-12/h1-8H,9-11H2,(H,17,18)
InChIKeyIWIJQJFYFXGJNX-UHFFFAOYSA-N
MW269.37 g/mol
LogP2.97
Rot. Bonds2

About 3-(pyridin-3-ylmethylsulfanyl)-2,5-dihydro-1H-2,4-benzodiazepine

3-(pyridin-3-ylmethylsulfanyl)-2,5-dihydro-1H-2,4-benzodiazepine (PubChem CID 169005256) has the molecular formula C15H15N3S and a molecular weight of 269.37 g/mol. Its IUPAC name is 3-(pyridin-3-ylmethylsulfanyl)-2,5-dihydro-1H-2,4-benzodiazepine.

Molecular Properties

Compound Name3-(pyridin-3-ylmethylsulfanyl)-2,5-dihydro-1H-2,4-benzodiazepine
PubChem CID169005256
Molecular FormulaC15H15N3S
Molecular Weight269.37 g/mol
Exact Mass269.10
IUPAC Name3-(pyridin-3-ylmethylsulfanyl)-2,5-dihydro-1H-2,4-benzodiazepine
SMILESc1cncc(CSC2=NCc3ccccc3CN2)c1
InChIInChI=1S/C15H15N3S/c1-2-6-14-10-18-15(17-9-13(14)5-1)19-11-12-4-3-7-16-8-12/h1-8H,9-11H2,(H,17,18)
InChIKeyIWIJQJFYFXGJNX-UHFFFAOYSA-N
XLogP2.97
TPSA37.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(pyridin-3-ylmethylsulfanyl)-2,5-dihydro-1H-2,4-benzodiazepine?
The IUPAC name of 3-(pyridin-3-ylmethylsulfanyl)-2,5-dihydro-1H-2,4-benzodiazepine (CID 169005256) is 3-(pyridin-3-ylmethylsulfanyl)-2,5-dihydro-1H-2,4-benzodiazepine.
What is the SMILES notation for 3-(pyridin-3-ylmethylsulfanyl)-2,5-dihydro-1H-2,4-benzodiazepine?
The canonical SMILES for 3-(pyridin-3-ylmethylsulfanyl)-2,5-dihydro-1H-2,4-benzodiazepine is c1cncc(CSC2=NCc3ccccc3CN2)c1.
What is the InChIKey of 3-(pyridin-3-ylmethylsulfanyl)-2,5-dihydro-1H-2,4-benzodiazepine?
The InChIKey is IWIJQJFYFXGJNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3S/c1-2-6-14-10-18-15(17-9-13(14)5-1)19-11-12-4-3-7-16-8-12/h1-8H,9-11H2,(H,17,18).
What are the key properties of 3-(pyridin-3-ylmethylsulfanyl)-2,5-dihydro-1H-2,4-benzodiazepine?
3-(pyridin-3-ylmethylsulfanyl)-2,5-dihydro-1H-2,4-benzodiazepine has a molecular weight of 269.37 g/mol, XLogP of 2.97, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(pyridin-3-ylmethylsulfanyl)-2,5-dihydro-1H-2,4-benzodiazepine is sourced from PubChem (CID 169005256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).