6-(2-bicyclo[2.2.1]heptanylmethyl)-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione

C14H20N4S — CID 79297267

IUPAC6-(2-bicyclo[2.2.1]heptanylmethyl)-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione
SMILESCc1nn(C)c2c1[nH]c(=S)n2CC1CC2CCC1C2
InChIInChI=1S/C14H20N4S/c1-8-12-13(17(2)16-8)18(14(19)15-12)7-11-6-9-3-4-10(11)5-9/h9-11H,3-7H2,1-2H3,(H,15,19)
InChIKeyCEPGMDGXDRXMBC-UHFFFAOYSA-N
MW276.41 g/mol
LogP3.18
Rot. Bonds2

About 6-(2-bicyclo[2.2.1]heptanylmethyl)-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione

6-(2-bicyclo[2.2.1]heptanylmethyl)-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione (PubChem CID 79297267) has the molecular formula C14H20N4S and a molecular weight of 276.41 g/mol. Its IUPAC name is 6-(2-bicyclo[2.2.1]heptanylmethyl)-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione.

Molecular Properties

Compound Name6-(2-bicyclo[2.2.1]heptanylmethyl)-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione
PubChem CID79297267
Molecular FormulaC14H20N4S
Molecular Weight276.41 g/mol
Exact Mass276.14
IUPAC Name6-(2-bicyclo[2.2.1]heptanylmethyl)-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione
SMILESCc1nn(C)c2c1[nH]c(=S)n2CC1CC2CCC1C2
InChIInChI=1S/C14H20N4S/c1-8-12-13(17(2)16-8)18(14(19)15-12)7-11-6-9-3-4-10(11)5-9/h9-11H,3-7H2,1-2H3,(H,15,19)
InChIKeyCEPGMDGXDRXMBC-UHFFFAOYSA-N
XLogP3.18
TPSA38.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.41
LogP ≤ 53.18
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-bicyclo[2.2.1]heptanylmethyl)-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione?
The IUPAC name of 6-(2-bicyclo[2.2.1]heptanylmethyl)-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione (CID 79297267) is 6-(2-bicyclo[2.2.1]heptanylmethyl)-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione.
What is the SMILES notation for 6-(2-bicyclo[2.2.1]heptanylmethyl)-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione?
The canonical SMILES for 6-(2-bicyclo[2.2.1]heptanylmethyl)-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione is Cc1nn(C)c2c1[nH]c(=S)n2CC1CC2CCC1C2.
What is the InChIKey of 6-(2-bicyclo[2.2.1]heptanylmethyl)-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione?
The InChIKey is CEPGMDGXDRXMBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4S/c1-8-12-13(17(2)16-8)18(14(19)15-12)7-11-6-9-3-4-10(11)5-9/h9-11H,3-7H2,1-2H3,(H,15,19).
What are the key properties of 6-(2-bicyclo[2.2.1]heptanylmethyl)-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione?
6-(2-bicyclo[2.2.1]heptanylmethyl)-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione has a molecular weight of 276.41 g/mol, XLogP of 3.18, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-bicyclo[2.2.1]heptanylmethyl)-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione is sourced from PubChem (CID 79297267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).