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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Related Compounds

3-[[2-[4,5-bis(pyridin-3-ylmethylsulfanyl)-1,3-dithiol-2-ylidene]-5-(pyridin-3-ylmethylsulfanyl)-1,3-dithiol-4-yl]sulfanylmethyl]pyridine
CID 101228131
3-(phenylsulfanylmethyl)pyridine;hydrochloride
CID 71374325
2-(pyridin-3-ylmethylsulfanyl)-1H-benzimidazole
CID 3012526
3-(benzylsulfanylmethyl)pyridine
CID 3025143
6-[(4-fluorophenyl)methylsulfanyl]-3-(pyridin-3-ylmethyl)-2,4-dihydro-1H-1,3,5-triazine
CID 129275084
3-(ethylsulfanylmethyl)pyridine
CID 3025109
bis(pyridin-3-ylmethyl)azanium
CID 6946562
6-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-3-(pyridin-3-ylmethyl)-2,4-dihydro-1H-1,3,5-triazine;hydrochloride
CID 2824033
3-(pyridin-3-ylmethyl)pyridine
CID 14762640
3-(ethynylsulfanylmethyl)pyridine
CID 69152778
(3R)-N-(2-pyridin-3-ylethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 61178129
3-[2-[(5-benzyl-4,5-dihydro-1H-imidazol-2-yl)sulfanyl]ethyl]pyridine;methane
CID 165002994

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).