6,11-dihydropyrimido[4,5-b][1,5]benzodiazepine-5-thione

C11H8N4S — CID 11746378

IUPAC6,11-dihydropyrimido[4,5-b][1,5]benzodiazepine-5-thione
SMILESS=C1Nc2ccccc2Nc2ncncc21
InChIInChI=1S/C11H8N4S/c16-11-7-5-12-6-13-10(7)14-8-3-1-2-4-9(8)15-11/h1-6H,(H,15,16)(H,12,13,14)
InChIKeyRUZRMNWFVSAFHE-UHFFFAOYSA-N
MW228.28 g/mol
LogP2.32
Rot. Bonds

About 6,11-dihydropyrimido[4,5-b][1,5]benzodiazepine-5-thione

6,11-dihydropyrimido[4,5-b][1,5]benzodiazepine-5-thione (PubChem CID 11746378) has the molecular formula C11H8N4S and a molecular weight of 228.28 g/mol. Its IUPAC name is 6,11-dihydropyrimido[4,5-b][1,5]benzodiazepine-5-thione.

Molecular Properties

Compound Name6,11-dihydropyrimido[4,5-b][1,5]benzodiazepine-5-thione
PubChem CID11746378
Molecular FormulaC11H8N4S
Molecular Weight228.28 g/mol
Exact Mass228.05
IUPAC Name6,11-dihydropyrimido[4,5-b][1,5]benzodiazepine-5-thione
SMILESS=C1Nc2ccccc2Nc2ncncc21
InChIInChI=1S/C11H8N4S/c16-11-7-5-12-6-13-10(7)14-8-3-1-2-4-9(8)15-11/h1-6H,(H,15,16)(H,12,13,14)
InChIKeyRUZRMNWFVSAFHE-UHFFFAOYSA-N
XLogP2.32
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.28
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

6,11-dihydropyrimido[4,5-b][1]benzazepin-5-one
CID 70562575
7-azabicyclo[4.2.0]octa-1,3,5-triene-8-thione
CID 54163688
3,4-dihydro-1H-pyrimido[4,5-d]pyrimidine-2-thione
CID 4311777
9-chloro-6,11-dihydro-5H-pyrimido[4,5-b][1]benzazepine
CID 121001280
23,23-dimethyl-19,21-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene
CID 121450175
disodium;5,10-dihydrophenazine;hydride
CID 173242868
8-(8,9-dihydro-7H-purin-8-yl)-8,9-dihydro-7H-purine
CID 71429070
4-bromo-5-(4-phenylphenyl)pyrimidine
CID 105371256
3-methyl-4-methylidene-1H-quinazoline-2-thione
CID 4962304
4-chloro-5-pyridin-2-ylpyrimidine
CID 105371145
5-(4-phenylphenyl)-2-pyrimidin-5-ylpyrimidine
CID 102365642
6,11-dihydropyrido[2,3-b][1]benzazepin-5-one
CID 58901622

Frequently Asked Questions

What is the IUPAC name of 6,11-dihydropyrimido[4,5-b][1,5]benzodiazepine-5-thione?
The IUPAC name of 6,11-dihydropyrimido[4,5-b][1,5]benzodiazepine-5-thione (CID 11746378) is 6,11-dihydropyrimido[4,5-b][1,5]benzodiazepine-5-thione.
What is the SMILES notation for 6,11-dihydropyrimido[4,5-b][1,5]benzodiazepine-5-thione?
The canonical SMILES for 6,11-dihydropyrimido[4,5-b][1,5]benzodiazepine-5-thione is S=C1Nc2ccccc2Nc2ncncc21.
What is the InChIKey of 6,11-dihydropyrimido[4,5-b][1,5]benzodiazepine-5-thione?
The InChIKey is RUZRMNWFVSAFHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N4S/c16-11-7-5-12-6-13-10(7)14-8-3-1-2-4-9(8)15-11/h1-6H,(H,15,16)(H,12,13,14).
What are the key properties of 6,11-dihydropyrimido[4,5-b][1,5]benzodiazepine-5-thione?
6,11-dihydropyrimido[4,5-b][1,5]benzodiazepine-5-thione has a molecular weight of 228.28 g/mol, XLogP of 2.32, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,11-dihydropyrimido[4,5-b][1,5]benzodiazepine-5-thione is sourced from PubChem (CID 11746378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).