1-methyl-6-(3-methylphenyl)-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione

C15H18N4S — CID 79300165

IUPAC1-methyl-6-(3-methylphenyl)-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione
SMILESCCCc1nn(C)c2c1[nH]c(=S)n2-c1cccc(C)c1
InChIInChI=1S/C15H18N4S/c1-4-6-12-13-14(18(3)17-12)19(15(20)16-13)11-8-5-7-10(2)9-11/h5,7-9H,4,6H2,1-3H3,(H,16,20)
InChIKeyWFTYRDUWZUEJCX-UHFFFAOYSA-N
MW286.40 g/mol
LogP3.68
Rot. Bonds3

About 1-methyl-6-(3-methylphenyl)-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione

1-methyl-6-(3-methylphenyl)-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione (PubChem CID 79300165) has the molecular formula C15H18N4S and a molecular weight of 286.40 g/mol. Its IUPAC name is 1-methyl-6-(3-methylphenyl)-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione.

Molecular Properties

Compound Name1-methyl-6-(3-methylphenyl)-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione
PubChem CID79300165
Molecular FormulaC15H18N4S
Molecular Weight286.40 g/mol
Exact Mass286.13
IUPAC Name1-methyl-6-(3-methylphenyl)-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione
SMILESCCCc1nn(C)c2c1[nH]c(=S)n2-c1cccc(C)c1
InChIInChI=1S/C15H18N4S/c1-4-6-12-13-14(18(3)17-12)19(15(20)16-13)11-8-5-7-10(2)9-11/h5,7-9H,4,6H2,1-3H3,(H,16,20)
InChIKeyWFTYRDUWZUEJCX-UHFFFAOYSA-N
XLogP3.68
TPSA38.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 53.68
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-methyl-6-(3-methylphenyl)-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione?
The IUPAC name of 1-methyl-6-(3-methylphenyl)-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione (CID 79300165) is 1-methyl-6-(3-methylphenyl)-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione.
What is the SMILES notation for 1-methyl-6-(3-methylphenyl)-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione?
The canonical SMILES for 1-methyl-6-(3-methylphenyl)-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione is CCCc1nn(C)c2c1[nH]c(=S)n2-c1cccc(C)c1.
What is the InChIKey of 1-methyl-6-(3-methylphenyl)-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione?
The InChIKey is WFTYRDUWZUEJCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4S/c1-4-6-12-13-14(18(3)17-12)19(15(20)16-13)11-8-5-7-10(2)9-11/h5,7-9H,4,6H2,1-3H3,(H,16,20).
What are the key properties of 1-methyl-6-(3-methylphenyl)-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione?
1-methyl-6-(3-methylphenyl)-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione has a molecular weight of 286.40 g/mol, XLogP of 3.68, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-6-(3-methylphenyl)-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione is sourced from PubChem (CID 79300165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).