1,3-dimethyl-6-(3-methylbutan-2-yl)-4H-imidazo[4,5-d]pyrazole-5-thione

C11H18N4S — CID 79294770

IUPAC1,3-dimethyl-6-(3-methylbutan-2-yl)-4H-imidazo[4,5-d]pyrazole-5-thione
SMILESCc1nn(C)c2c1[nH]c(=S)n2C(C)C(C)C
InChIInChI=1S/C11H18N4S/c1-6(2)8(4)15-10-9(12-11(15)16)7(3)13-14(10)5/h6,8H,1-5H3,(H,12,16)
InChIKeyKAHZKQFMZDJRDA-UHFFFAOYSA-N
MW238.36 g/mol
LogP2.96
Rot. Bonds2

About 1,3-dimethyl-6-(3-methylbutan-2-yl)-4H-imidazo[4,5-d]pyrazole-5-thione

1,3-dimethyl-6-(3-methylbutan-2-yl)-4H-imidazo[4,5-d]pyrazole-5-thione (PubChem CID 79294770) has the molecular formula C11H18N4S and a molecular weight of 238.36 g/mol. Its IUPAC name is 1,3-dimethyl-6-(3-methylbutan-2-yl)-4H-imidazo[4,5-d]pyrazole-5-thione.

Molecular Properties

Compound Name1,3-dimethyl-6-(3-methylbutan-2-yl)-4H-imidazo[4,5-d]pyrazole-5-thione
PubChem CID79294770
Molecular FormulaC11H18N4S
Molecular Weight238.36 g/mol
Exact Mass238.13
IUPAC Name1,3-dimethyl-6-(3-methylbutan-2-yl)-4H-imidazo[4,5-d]pyrazole-5-thione
SMILESCc1nn(C)c2c1[nH]c(=S)n2C(C)C(C)C
InChIInChI=1S/C11H18N4S/c1-6(2)8(4)15-10-9(12-11(15)16)7(3)13-14(10)5/h6,8H,1-5H3,(H,12,16)
InChIKeyKAHZKQFMZDJRDA-UHFFFAOYSA-N
XLogP2.96
TPSA38.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.36
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-methylbutan-2-yl)-4H-imidazo[4,5-d]pyrazole-5-thione?
The IUPAC name of 1,3-dimethyl-6-(3-methylbutan-2-yl)-4H-imidazo[4,5-d]pyrazole-5-thione (CID 79294770) is 1,3-dimethyl-6-(3-methylbutan-2-yl)-4H-imidazo[4,5-d]pyrazole-5-thione.
What is the SMILES notation for 1,3-dimethyl-6-(3-methylbutan-2-yl)-4H-imidazo[4,5-d]pyrazole-5-thione?
The canonical SMILES for 1,3-dimethyl-6-(3-methylbutan-2-yl)-4H-imidazo[4,5-d]pyrazole-5-thione is Cc1nn(C)c2c1[nH]c(=S)n2C(C)C(C)C.
What is the InChIKey of 1,3-dimethyl-6-(3-methylbutan-2-yl)-4H-imidazo[4,5-d]pyrazole-5-thione?
The InChIKey is KAHZKQFMZDJRDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4S/c1-6(2)8(4)15-10-9(12-11(15)16)7(3)13-14(10)5/h6,8H,1-5H3,(H,12,16).
What are the key properties of 1,3-dimethyl-6-(3-methylbutan-2-yl)-4H-imidazo[4,5-d]pyrazole-5-thione?
1,3-dimethyl-6-(3-methylbutan-2-yl)-4H-imidazo[4,5-d]pyrazole-5-thione has a molecular weight of 238.36 g/mol, XLogP of 2.96, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-6-(3-methylbutan-2-yl)-4H-imidazo[4,5-d]pyrazole-5-thione is sourced from PubChem (CID 79294770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).