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

C11H18N4S2 — CID 113472882

IUPAC1-ethyl-3-methyl-6-(1-methylsulfanylpropan-2-yl)-4H-imidazo[4,5-d]pyrazole-5-thione
SMILESCCn1nc(C)c2[nH]c(=S)n(C(C)CSC)c21
InChIInChI=1S/C11H18N4S2/c1-5-14-10-9(8(3)13-14)12-11(16)15(10)7(2)6-17-4/h7H,5-6H2,1-4H3,(H,12,16)
InChIKeyDPFBDOOMZFTKNP-UHFFFAOYSA-N
MW270.43 g/mol
LogP3.15
Rot. Bonds4

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

1-ethyl-3-methyl-6-(1-methylsulfanylpropan-2-yl)-4H-imidazo[4,5-d]pyrazole-5-thione (PubChem CID 113472882) has the molecular formula C11H18N4S2 and a molecular weight of 270.43 g/mol. Its IUPAC name is 1-ethyl-3-methyl-6-(1-methylsulfanylpropan-2-yl)-4H-imidazo[4,5-d]pyrazole-5-thione.

Molecular Properties

Compound Name1-ethyl-3-methyl-6-(1-methylsulfanylpropan-2-yl)-4H-imidazo[4,5-d]pyrazole-5-thione
PubChem CID113472882
Molecular FormulaC11H18N4S2
Molecular Weight270.43 g/mol
Exact Mass270.10
IUPAC Name1-ethyl-3-methyl-6-(1-methylsulfanylpropan-2-yl)-4H-imidazo[4,5-d]pyrazole-5-thione
SMILESCCn1nc(C)c2[nH]c(=S)n(C(C)CSC)c21
InChIInChI=1S/C11H18N4S2/c1-5-14-10-9(8(3)13-14)12-11(16)15(10)7(2)6-17-4/h7H,5-6H2,1-4H3,(H,12,16)
InChIKeyDPFBDOOMZFTKNP-UHFFFAOYSA-N
XLogP3.15
TPSA38.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.43
LogP ≤ 53.15
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 1-ethyl-3-methyl-6-(1-methylsulfanylpropan-2-yl)-4H-imidazo[4,5-d]pyrazole-5-thione?
The IUPAC name of 1-ethyl-3-methyl-6-(1-methylsulfanylpropan-2-yl)-4H-imidazo[4,5-d]pyrazole-5-thione (CID 113472882) is 1-ethyl-3-methyl-6-(1-methylsulfanylpropan-2-yl)-4H-imidazo[4,5-d]pyrazole-5-thione.
What is the SMILES notation for 1-ethyl-3-methyl-6-(1-methylsulfanylpropan-2-yl)-4H-imidazo[4,5-d]pyrazole-5-thione?
The canonical SMILES for 1-ethyl-3-methyl-6-(1-methylsulfanylpropan-2-yl)-4H-imidazo[4,5-d]pyrazole-5-thione is CCn1nc(C)c2[nH]c(=S)n(C(C)CSC)c21.
What is the InChIKey of 1-ethyl-3-methyl-6-(1-methylsulfanylpropan-2-yl)-4H-imidazo[4,5-d]pyrazole-5-thione?
The InChIKey is DPFBDOOMZFTKNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4S2/c1-5-14-10-9(8(3)13-14)12-11(16)15(10)7(2)6-17-4/h7H,5-6H2,1-4H3,(H,12,16).
What are the key properties of 1-ethyl-3-methyl-6-(1-methylsulfanylpropan-2-yl)-4H-imidazo[4,5-d]pyrazole-5-thione?
1-ethyl-3-methyl-6-(1-methylsulfanylpropan-2-yl)-4H-imidazo[4,5-d]pyrazole-5-thione has a molecular weight of 270.43 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-methyl-6-(1-methylsulfanylpropan-2-yl)-4H-imidazo[4,5-d]pyrazole-5-thione is sourced from PubChem (CID 113472882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).