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

C12H10Cl2N4S — CID 79297411

IUPAC6-(2,6-dichlorophenyl)-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione
SMILESCc1nn(C)c2c1[nH]c(=S)n2-c1c(Cl)cccc1Cl
InChIInChI=1S/C12H10Cl2N4S/c1-6-9-11(17(2)16-6)18(12(19)15-9)10-7(13)4-3-5-8(10)14/h3-5H,1-2H3,(H,15,19)
InChIKeyPWQGFMQKZBZJEG-UHFFFAOYSA-N
MW313.21 g/mol
LogP4.04
Rot. Bonds1

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

6-(2,6-dichlorophenyl)-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione (PubChem CID 79297411) has the molecular formula C12H10Cl2N4S and a molecular weight of 313.21 g/mol. Its IUPAC name is 6-(2,6-dichlorophenyl)-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione.

Molecular Properties

Compound Name6-(2,6-dichlorophenyl)-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione
PubChem CID79297411
Molecular FormulaC12H10Cl2N4S
Molecular Weight313.21 g/mol
Exact Mass312.00
IUPAC Name6-(2,6-dichlorophenyl)-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione
SMILESCc1nn(C)c2c1[nH]c(=S)n2-c1c(Cl)cccc1Cl
InChIInChI=1S/C12H10Cl2N4S/c1-6-9-11(17(2)16-6)18(12(19)15-9)10-7(13)4-3-5-8(10)14/h3-5H,1-2H3,(H,15,19)
InChIKeyPWQGFMQKZBZJEG-UHFFFAOYSA-N
XLogP4.04
TPSA38.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.21
LogP ≤ 54.04
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-(2,6-dichlorophenyl)-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione?
The IUPAC name of 6-(2,6-dichlorophenyl)-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione (CID 79297411) is 6-(2,6-dichlorophenyl)-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione.
What is the SMILES notation for 6-(2,6-dichlorophenyl)-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione?
The canonical SMILES for 6-(2,6-dichlorophenyl)-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione is Cc1nn(C)c2c1[nH]c(=S)n2-c1c(Cl)cccc1Cl.
What is the InChIKey of 6-(2,6-dichlorophenyl)-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione?
The InChIKey is PWQGFMQKZBZJEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Cl2N4S/c1-6-9-11(17(2)16-6)18(12(19)15-9)10-7(13)4-3-5-8(10)14/h3-5H,1-2H3,(H,15,19).
What are the key properties of 6-(2,6-dichlorophenyl)-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione?
6-(2,6-dichlorophenyl)-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione has a molecular weight of 313.21 g/mol, XLogP of 4.04, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,6-dichlorophenyl)-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione is sourced from PubChem (CID 79297411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).