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

C13H13BrN4S — CID 107584318

IUPAC6-(3-bromo-5-methylphenyl)-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione
SMILESCc1cc(Br)cc(-n2c(=S)[nH]c3c(C)nn(C)c32)c1
InChIInChI=1S/C13H13BrN4S/c1-7-4-9(14)6-10(5-7)18-12-11(15-13(18)19)8(2)16-17(12)3/h4-6H,1-3H3,(H,15,19)
InChIKeyAVDHYTLJHQHQLC-UHFFFAOYSA-N
MW337.25 g/mol
LogP3.80
Rot. Bonds1

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

6-(3-bromo-5-methylphenyl)-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione (PubChem CID 107584318) has the molecular formula C13H13BrN4S and a molecular weight of 337.25 g/mol. Its IUPAC name is 6-(3-bromo-5-methylphenyl)-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione.

Molecular Properties

Compound Name6-(3-bromo-5-methylphenyl)-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione
PubChem CID107584318
Molecular FormulaC13H13BrN4S
Molecular Weight337.25 g/mol
Exact Mass336.00
IUPAC Name6-(3-bromo-5-methylphenyl)-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione
SMILESCc1cc(Br)cc(-n2c(=S)[nH]c3c(C)nn(C)c32)c1
InChIInChI=1S/C13H13BrN4S/c1-7-4-9(14)6-10(5-7)18-12-11(15-13(18)19)8(2)16-17(12)3/h4-6H,1-3H3,(H,15,19)
InChIKeyAVDHYTLJHQHQLC-UHFFFAOYSA-N
XLogP3.80
TPSA38.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.25
LogP ≤ 53.80
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 6-(3-bromo-5-methylphenyl)-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione?
The IUPAC name of 6-(3-bromo-5-methylphenyl)-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione (CID 107584318) is 6-(3-bromo-5-methylphenyl)-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione.
What is the SMILES notation for 6-(3-bromo-5-methylphenyl)-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione?
The canonical SMILES for 6-(3-bromo-5-methylphenyl)-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione is Cc1cc(Br)cc(-n2c(=S)[nH]c3c(C)nn(C)c32)c1.
What is the InChIKey of 6-(3-bromo-5-methylphenyl)-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione?
The InChIKey is AVDHYTLJHQHQLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN4S/c1-7-4-9(14)6-10(5-7)18-12-11(15-13(18)19)8(2)16-17(12)3/h4-6H,1-3H3,(H,15,19).
What are the key properties of 6-(3-bromo-5-methylphenyl)-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione?
6-(3-bromo-5-methylphenyl)-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione has a molecular weight of 337.25 g/mol, XLogP of 3.80, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-bromo-5-methylphenyl)-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione is sourced from PubChem (CID 107584318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).