6-[[1-(dimethylamino)cyclobutyl]methyl]-3-ethyl-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione

C14H23N5S — CID 105419281

IUPAC6-[[1-(dimethylamino)cyclobutyl]methyl]-3-ethyl-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione
SMILESCCc1nn(C)c2c1[nH]c(=S)n2CC1(N(C)C)CCC1
InChIInChI=1S/C14H23N5S/c1-5-10-11-12(18(4)16-10)19(13(20)15-11)9-14(17(2)3)7-6-8-14/h5-9H2,1-4H3,(H,15,20)
InChIKeyAFFYLLNIZDKEEZ-UHFFFAOYSA-N
MW293.44 g/mol
LogP2.48
Rot. Bonds4

About 6-[[1-(dimethylamino)cyclobutyl]methyl]-3-ethyl-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione

6-[[1-(dimethylamino)cyclobutyl]methyl]-3-ethyl-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione (PubChem CID 105419281) has the molecular formula C14H23N5S and a molecular weight of 293.44 g/mol. Its IUPAC name is 6-[[1-(dimethylamino)cyclobutyl]methyl]-3-ethyl-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione.

Molecular Properties

Compound Name6-[[1-(dimethylamino)cyclobutyl]methyl]-3-ethyl-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione
PubChem CID105419281
Molecular FormulaC14H23N5S
Molecular Weight293.44 g/mol
Exact Mass293.17
IUPAC Name6-[[1-(dimethylamino)cyclobutyl]methyl]-3-ethyl-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione
SMILESCCc1nn(C)c2c1[nH]c(=S)n2CC1(N(C)C)CCC1
InChIInChI=1S/C14H23N5S/c1-5-10-11-12(18(4)16-10)19(13(20)15-11)9-14(17(2)3)7-6-8-14/h5-9H2,1-4H3,(H,15,20)
InChIKeyAFFYLLNIZDKEEZ-UHFFFAOYSA-N
XLogP2.48
TPSA41.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.44
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[[1-(dimethylamino)cyclobutyl]methyl]-3-ethyl-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione?
The IUPAC name of 6-[[1-(dimethylamino)cyclobutyl]methyl]-3-ethyl-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione (CID 105419281) is 6-[[1-(dimethylamino)cyclobutyl]methyl]-3-ethyl-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione.
What is the SMILES notation for 6-[[1-(dimethylamino)cyclobutyl]methyl]-3-ethyl-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione?
The canonical SMILES for 6-[[1-(dimethylamino)cyclobutyl]methyl]-3-ethyl-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione is CCc1nn(C)c2c1[nH]c(=S)n2CC1(N(C)C)CCC1.
What is the InChIKey of 6-[[1-(dimethylamino)cyclobutyl]methyl]-3-ethyl-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione?
The InChIKey is AFFYLLNIZDKEEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N5S/c1-5-10-11-12(18(4)16-10)19(13(20)15-11)9-14(17(2)3)7-6-8-14/h5-9H2,1-4H3,(H,15,20).
What are the key properties of 6-[[1-(dimethylamino)cyclobutyl]methyl]-3-ethyl-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione?
6-[[1-(dimethylamino)cyclobutyl]methyl]-3-ethyl-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione has a molecular weight of 293.44 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[1-(dimethylamino)cyclobutyl]methyl]-3-ethyl-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione is sourced from PubChem (CID 105419281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).