1,3-dimethyl-6-(3-morpholin-4-ylpropyl)-4H-imidazo[4,5-d]pyrazole-5-thione

C13H21N5OS — CID 79294564

IUPAC1,3-dimethyl-6-(3-morpholin-4-ylpropyl)-4H-imidazo[4,5-d]pyrazole-5-thione
SMILESCc1nn(C)c2c1[nH]c(=S)n2CCCN1CCOCC1
InChIInChI=1S/C13H21N5OS/c1-10-11-12(16(2)15-10)18(13(20)14-11)5-3-4-17-6-8-19-9-7-17/h3-9H2,1-2H3,(H,14,20)
InChIKeyBYNLXFLNDZIZGZ-UHFFFAOYSA-N
MW295.41 g/mol
LogP1.46
Rot. Bonds4

About 1,3-dimethyl-6-(3-morpholin-4-ylpropyl)-4H-imidazo[4,5-d]pyrazole-5-thione

1,3-dimethyl-6-(3-morpholin-4-ylpropyl)-4H-imidazo[4,5-d]pyrazole-5-thione (PubChem CID 79294564) has the molecular formula C13H21N5OS and a molecular weight of 295.41 g/mol. Its IUPAC name is 1,3-dimethyl-6-(3-morpholin-4-ylpropyl)-4H-imidazo[4,5-d]pyrazole-5-thione.

Molecular Properties

Compound Name1,3-dimethyl-6-(3-morpholin-4-ylpropyl)-4H-imidazo[4,5-d]pyrazole-5-thione
PubChem CID79294564
Molecular FormulaC13H21N5OS
Molecular Weight295.41 g/mol
Exact Mass295.15
IUPAC Name1,3-dimethyl-6-(3-morpholin-4-ylpropyl)-4H-imidazo[4,5-d]pyrazole-5-thione
SMILESCc1nn(C)c2c1[nH]c(=S)n2CCCN1CCOCC1
InChIInChI=1S/C13H21N5OS/c1-10-11-12(16(2)15-10)18(13(20)14-11)5-3-4-17-6-8-19-9-7-17/h3-9H2,1-2H3,(H,14,20)
InChIKeyBYNLXFLNDZIZGZ-UHFFFAOYSA-N
XLogP1.46
TPSA51.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 1,3-dimethyl-6-(3-morpholin-4-ylpropyl)-4H-imidazo[4,5-d]pyrazole-5-thione?
The IUPAC name of 1,3-dimethyl-6-(3-morpholin-4-ylpropyl)-4H-imidazo[4,5-d]pyrazole-5-thione (CID 79294564) is 1,3-dimethyl-6-(3-morpholin-4-ylpropyl)-4H-imidazo[4,5-d]pyrazole-5-thione.
What is the SMILES notation for 1,3-dimethyl-6-(3-morpholin-4-ylpropyl)-4H-imidazo[4,5-d]pyrazole-5-thione?
The canonical SMILES for 1,3-dimethyl-6-(3-morpholin-4-ylpropyl)-4H-imidazo[4,5-d]pyrazole-5-thione is Cc1nn(C)c2c1[nH]c(=S)n2CCCN1CCOCC1.
What is the InChIKey of 1,3-dimethyl-6-(3-morpholin-4-ylpropyl)-4H-imidazo[4,5-d]pyrazole-5-thione?
The InChIKey is BYNLXFLNDZIZGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5OS/c1-10-11-12(16(2)15-10)18(13(20)14-11)5-3-4-17-6-8-19-9-7-17/h3-9H2,1-2H3,(H,14,20).
What are the key properties of 1,3-dimethyl-6-(3-morpholin-4-ylpropyl)-4H-imidazo[4,5-d]pyrazole-5-thione?
1,3-dimethyl-6-(3-morpholin-4-ylpropyl)-4H-imidazo[4,5-d]pyrazole-5-thione has a molecular weight of 295.41 g/mol, XLogP of 1.46, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-6-(3-morpholin-4-ylpropyl)-4H-imidazo[4,5-d]pyrazole-5-thione is sourced from PubChem (CID 79294564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).