6-cyclohex-3-en-1-yl-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione

C12H16N4S — CID 79296840

IUPAC6-cyclohex-3-en-1-yl-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione
SMILESCc1nn(C)c2c1[nH]c(=S)n2C1CC=CCC1
InChIInChI=1S/C12H16N4S/c1-8-10-11(15(2)14-8)16(12(17)13-10)9-6-4-3-5-7-9/h3-4,9H,5-7H2,1-2H3,(H,13,17)
InChIKeyKGRXJANEGGQYPQ-UHFFFAOYSA-N
MW248.35 g/mol
LogP3.02
Rot. Bonds1

About 6-cyclohex-3-en-1-yl-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione

6-cyclohex-3-en-1-yl-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione (PubChem CID 79296840) has the molecular formula C12H16N4S and a molecular weight of 248.35 g/mol. Its IUPAC name is 6-cyclohex-3-en-1-yl-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione.

Molecular Properties

Compound Name6-cyclohex-3-en-1-yl-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione
PubChem CID79296840
Molecular FormulaC12H16N4S
Molecular Weight248.35 g/mol
Exact Mass248.11
IUPAC Name6-cyclohex-3-en-1-yl-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione
SMILESCc1nn(C)c2c1[nH]c(=S)n2C1CC=CCC1
InChIInChI=1S/C12H16N4S/c1-8-10-11(15(2)14-8)16(12(17)13-10)9-6-4-3-5-7-9/h3-4,9H,5-7H2,1-2H3,(H,13,17)
InChIKeyKGRXJANEGGQYPQ-UHFFFAOYSA-N
XLogP3.02
TPSA38.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-cyclohex-3-en-1-yl-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-cyclohex-3-en-1-yl-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione?
The IUPAC name of 6-cyclohex-3-en-1-yl-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione (CID 79296840) is 6-cyclohex-3-en-1-yl-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione.
What is the SMILES notation for 6-cyclohex-3-en-1-yl-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione?
The canonical SMILES for 6-cyclohex-3-en-1-yl-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione is Cc1nn(C)c2c1[nH]c(=S)n2C1CC=CCC1.
What is the InChIKey of 6-cyclohex-3-en-1-yl-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione?
The InChIKey is KGRXJANEGGQYPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4S/c1-8-10-11(15(2)14-8)16(12(17)13-10)9-6-4-3-5-7-9/h3-4,9H,5-7H2,1-2H3,(H,13,17).
What are the key properties of 6-cyclohex-3-en-1-yl-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione?
6-cyclohex-3-en-1-yl-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione has a molecular weight of 248.35 g/mol, XLogP of 3.02, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclohex-3-en-1-yl-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione is sourced from PubChem (CID 79296840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).