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

C14H22N4S — CID 79297829

IUPAC6-(4,4-dimethylcyclohexyl)-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione
SMILESCc1nn(C)c2c1[nH]c(=S)n2C1CCC(C)(C)CC1
InChIInChI=1S/C14H22N4S/c1-9-11-12(17(4)16-9)18(13(19)15-11)10-5-7-14(2,3)8-6-10/h10H,5-8H2,1-4H3,(H,15,19)
InChIKeyFBMKMPWNAPJJKP-UHFFFAOYSA-N
MW278.42 g/mol
LogP3.88
Rot. Bonds1

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

6-(4,4-dimethylcyclohexyl)-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione (PubChem CID 79297829) has the molecular formula C14H22N4S and a molecular weight of 278.42 g/mol. Its IUPAC name is 6-(4,4-dimethylcyclohexyl)-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione.

Molecular Properties

Compound Name6-(4,4-dimethylcyclohexyl)-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione
PubChem CID79297829
Molecular FormulaC14H22N4S
Molecular Weight278.42 g/mol
Exact Mass278.16
IUPAC Name6-(4,4-dimethylcyclohexyl)-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione
SMILESCc1nn(C)c2c1[nH]c(=S)n2C1CCC(C)(C)CC1
InChIInChI=1S/C14H22N4S/c1-9-11-12(17(4)16-9)18(13(19)15-11)10-5-7-14(2,3)8-6-10/h10H,5-8H2,1-4H3,(H,15,19)
InChIKeyFBMKMPWNAPJJKP-UHFFFAOYSA-N
XLogP3.88
TPSA38.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.42
LogP ≤ 53.88
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-(4,4-dimethylcyclohexyl)-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione?
The IUPAC name of 6-(4,4-dimethylcyclohexyl)-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione (CID 79297829) is 6-(4,4-dimethylcyclohexyl)-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione.
What is the SMILES notation for 6-(4,4-dimethylcyclohexyl)-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione?
The canonical SMILES for 6-(4,4-dimethylcyclohexyl)-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione is Cc1nn(C)c2c1[nH]c(=S)n2C1CCC(C)(C)CC1.
What is the InChIKey of 6-(4,4-dimethylcyclohexyl)-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione?
The InChIKey is FBMKMPWNAPJJKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4S/c1-9-11-12(17(4)16-9)18(13(19)15-11)10-5-7-14(2,3)8-6-10/h10H,5-8H2,1-4H3,(H,15,19).
What are the key properties of 6-(4,4-dimethylcyclohexyl)-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione?
6-(4,4-dimethylcyclohexyl)-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione has a molecular weight of 278.42 g/mol, XLogP of 3.88, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4,4-dimethylcyclohexyl)-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione is sourced from PubChem (CID 79297829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).