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

C13H13BrN4S — CID 79295221

IUPAC6-[(3-bromophenyl)methyl]-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione
SMILESCc1nn(C)c2c1[nH]c(=S)n2Cc1cccc(Br)c1
InChIInChI=1S/C13H13BrN4S/c1-8-11-12(17(2)16-8)18(13(19)15-11)7-9-4-3-5-10(14)6-9/h3-6H,7H2,1-2H3,(H,15,19)
InChIKeyDUQAHZSUDKRYAA-UHFFFAOYSA-N
MW337.25 g/mol
LogP3.55
Rot. Bonds2

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

6-[(3-bromophenyl)methyl]-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione (PubChem CID 79295221) has the molecular formula C13H13BrN4S and a molecular weight of 337.25 g/mol. Its IUPAC name is 6-[(3-bromophenyl)methyl]-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione.

Molecular Properties

Compound Name6-[(3-bromophenyl)methyl]-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione
PubChem CID79295221
Molecular FormulaC13H13BrN4S
Molecular Weight337.25 g/mol
Exact Mass336.00
IUPAC Name6-[(3-bromophenyl)methyl]-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione
SMILESCc1nn(C)c2c1[nH]c(=S)n2Cc1cccc(Br)c1
InChIInChI=1S/C13H13BrN4S/c1-8-11-12(17(2)16-8)18(13(19)15-11)7-9-4-3-5-10(14)6-9/h3-6H,7H2,1-2H3,(H,15,19)
InChIKeyDUQAHZSUDKRYAA-UHFFFAOYSA-N
XLogP3.55
TPSA38.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.25
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-[(3-bromophenyl)methyl]-5-methyl-1H-imidazo[4,5-b]pyridine-2-thione
CID 81138668
1-ethyl-6-[(3-methoxyphenyl)methyl]-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79283009
1-ethyl-3-methyl-6-(pyridin-3-ylmethyl)-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79305870
1,3-dimethyl-6-(2-methylsulfonylethyl)-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79294852
4-bromo-2-(1,3-dimethyl-5-sulfanylidene-4H-imidazo[4,5-d]pyrazol-6-yl)benzonitrile
CID 107799498
6-(3-bromo-5-methylphenyl)-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione
CID 107584318
6-(2,6-dichlorophenyl)-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79297411
6-(3-bromo-5-methoxyphenyl)-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione
CID 82860712
3-[(3-bromophenyl)methyl]-6-fluoro-1H-benzimidazole-2-thione
CID 61410601
1,3-dimethyl-6-(2,2,3,3-tetrafluoropropyl)-4H-imidazo[4,5-d]pyrazole-5-thione
CID 114169156
6-[2-(2-methoxyethoxy)ethyl]-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79297116
1-ethyl-3-methyl-6-(thiophen-3-ylmethyl)-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79305533

Frequently Asked Questions

What is the IUPAC name of 6-[(3-bromophenyl)methyl]-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione?
The IUPAC name of 6-[(3-bromophenyl)methyl]-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione (CID 79295221) is 6-[(3-bromophenyl)methyl]-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione.
What is the SMILES notation for 6-[(3-bromophenyl)methyl]-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione?
The canonical SMILES for 6-[(3-bromophenyl)methyl]-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione is Cc1nn(C)c2c1[nH]c(=S)n2Cc1cccc(Br)c1.
What is the InChIKey of 6-[(3-bromophenyl)methyl]-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione?
The InChIKey is DUQAHZSUDKRYAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN4S/c1-8-11-12(17(2)16-8)18(13(19)15-11)7-9-4-3-5-10(14)6-9/h3-6H,7H2,1-2H3,(H,15,19).
What are the key properties of 6-[(3-bromophenyl)methyl]-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione?
6-[(3-bromophenyl)methyl]-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione has a molecular weight of 337.25 g/mol, XLogP of 3.55, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-bromophenyl)methyl]-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione is sourced from PubChem (CID 79295221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).