6-[(1,4-dimethylpiperazin-2-yl)methyl]-1-ethyl-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione

C14H24N6S — CID 79284514

IUPAC6-[(1,4-dimethylpiperazin-2-yl)methyl]-1-ethyl-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione
SMILESCCn1nc(C)c2[nH]c(=S)n(CC3CN(C)CCN3C)c21
InChIInChI=1S/C14H24N6S/c1-5-20-13-12(10(2)16-20)15-14(21)19(13)9-11-8-17(3)6-7-18(11)4/h11H,5-9H2,1-4H3,(H,15,21)
InChIKeyFJGQXEXUHAOBDS-UHFFFAOYSA-N
MW308.46 g/mol
LogP1.47
Rot. Bonds3

About 6-[(1,4-dimethylpiperazin-2-yl)methyl]-1-ethyl-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione

6-[(1,4-dimethylpiperazin-2-yl)methyl]-1-ethyl-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione (PubChem CID 79284514) has the molecular formula C14H24N6S and a molecular weight of 308.46 g/mol. Its IUPAC name is 6-[(1,4-dimethylpiperazin-2-yl)methyl]-1-ethyl-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione.

Molecular Properties

Compound Name6-[(1,4-dimethylpiperazin-2-yl)methyl]-1-ethyl-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione
PubChem CID79284514
Molecular FormulaC14H24N6S
Molecular Weight308.46 g/mol
Exact Mass308.18
IUPAC Name6-[(1,4-dimethylpiperazin-2-yl)methyl]-1-ethyl-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione
SMILESCCn1nc(C)c2[nH]c(=S)n(CC3CN(C)CCN3C)c21
InChIInChI=1S/C14H24N6S/c1-5-20-13-12(10(2)16-20)15-14(21)19(13)9-11-8-17(3)6-7-18(11)4/h11H,5-9H2,1-4H3,(H,15,21)
InChIKeyFJGQXEXUHAOBDS-UHFFFAOYSA-N
XLogP1.47
TPSA45.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.46
LogP ≤ 51.47
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 6-[(1,4-dimethylpiperazin-2-yl)methyl]-1-ethyl-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione?
The IUPAC name of 6-[(1,4-dimethylpiperazin-2-yl)methyl]-1-ethyl-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione (CID 79284514) is 6-[(1,4-dimethylpiperazin-2-yl)methyl]-1-ethyl-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione.
What is the SMILES notation for 6-[(1,4-dimethylpiperazin-2-yl)methyl]-1-ethyl-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione?
The canonical SMILES for 6-[(1,4-dimethylpiperazin-2-yl)methyl]-1-ethyl-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione is CCn1nc(C)c2[nH]c(=S)n(CC3CN(C)CCN3C)c21.
What is the InChIKey of 6-[(1,4-dimethylpiperazin-2-yl)methyl]-1-ethyl-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione?
The InChIKey is FJGQXEXUHAOBDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N6S/c1-5-20-13-12(10(2)16-20)15-14(21)19(13)9-11-8-17(3)6-7-18(11)4/h11H,5-9H2,1-4H3,(H,15,21).
What are the key properties of 6-[(1,4-dimethylpiperazin-2-yl)methyl]-1-ethyl-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione?
6-[(1,4-dimethylpiperazin-2-yl)methyl]-1-ethyl-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione has a molecular weight of 308.46 g/mol, XLogP of 1.47, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1,4-dimethylpiperazin-2-yl)methyl]-1-ethyl-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione is sourced from PubChem (CID 79284514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).