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

C13H21N5S — CID 114505004

IUPAC6-(1,3-dimethylpiperidin-4-yl)-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione
SMILESCc1nn(C)c2c1[nH]c(=S)n2C1CCN(C)CC1C
InChIInChI=1S/C13H21N5S/c1-8-7-16(3)6-5-10(8)18-12-11(14-13(18)19)9(2)15-17(12)4/h8,10H,5-7H2,1-4H3,(H,14,19)
InChIKeyMHBZXAUOJFQLFI-UHFFFAOYSA-N
MW279.41 g/mol
LogP2.25
Rot. Bonds1

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

6-(1,3-dimethylpiperidin-4-yl)-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione (PubChem CID 114505004) has the molecular formula C13H21N5S and a molecular weight of 279.41 g/mol. Its IUPAC name is 6-(1,3-dimethylpiperidin-4-yl)-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione.

Molecular Properties

Compound Name6-(1,3-dimethylpiperidin-4-yl)-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione
PubChem CID114505004
Molecular FormulaC13H21N5S
Molecular Weight279.41 g/mol
Exact Mass279.15
IUPAC Name6-(1,3-dimethylpiperidin-4-yl)-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione
SMILESCc1nn(C)c2c1[nH]c(=S)n2C1CCN(C)CC1C
InChIInChI=1S/C13H21N5S/c1-8-7-16(3)6-5-10(8)18-12-11(14-13(18)19)9(2)15-17(12)4/h8,10H,5-7H2,1-4H3,(H,14,19)
InChIKeyMHBZXAUOJFQLFI-UHFFFAOYSA-N
XLogP2.25
TPSA41.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.41
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 6-(1,3-dimethylpiperidin-4-yl)-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione?
The IUPAC name of 6-(1,3-dimethylpiperidin-4-yl)-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione (CID 114505004) is 6-(1,3-dimethylpiperidin-4-yl)-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione.
What is the SMILES notation for 6-(1,3-dimethylpiperidin-4-yl)-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione?
The canonical SMILES for 6-(1,3-dimethylpiperidin-4-yl)-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione is Cc1nn(C)c2c1[nH]c(=S)n2C1CCN(C)CC1C.
What is the InChIKey of 6-(1,3-dimethylpiperidin-4-yl)-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione?
The InChIKey is MHBZXAUOJFQLFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5S/c1-8-7-16(3)6-5-10(8)18-12-11(14-13(18)19)9(2)15-17(12)4/h8,10H,5-7H2,1-4H3,(H,14,19).
What are the key properties of 6-(1,3-dimethylpiperidin-4-yl)-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione?
6-(1,3-dimethylpiperidin-4-yl)-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione has a molecular weight of 279.41 g/mol, XLogP of 2.25, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-dimethylpiperidin-4-yl)-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione is sourced from PubChem (CID 114505004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).