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

C15H19N5S — CID 79284222

IUPAC6-[4-(dimethylamino)phenyl]-1-ethyl-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione
SMILESCCn1nc(C)c2[nH]c(=S)n(-c3ccc(N(C)C)cc3)c21
InChIInChI=1S/C15H19N5S/c1-5-19-14-13(10(2)17-19)16-15(21)20(14)12-8-6-11(7-9-12)18(3)4/h6-9H,5H2,1-4H3,(H,16,21)
InChIKeyYZCQGTSGHXGQKB-UHFFFAOYSA-N
MW301.42 g/mol
LogP3.28
Rot. Bonds3

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

6-[4-(dimethylamino)phenyl]-1-ethyl-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione (PubChem CID 79284222) has the molecular formula C15H19N5S and a molecular weight of 301.42 g/mol. Its IUPAC name is 6-[4-(dimethylamino)phenyl]-1-ethyl-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione.

Molecular Properties

Compound Name6-[4-(dimethylamino)phenyl]-1-ethyl-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione
PubChem CID79284222
Molecular FormulaC15H19N5S
Molecular Weight301.42 g/mol
Exact Mass301.14
IUPAC Name6-[4-(dimethylamino)phenyl]-1-ethyl-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione
SMILESCCn1nc(C)c2[nH]c(=S)n(-c3ccc(N(C)C)cc3)c21
InChIInChI=1S/C15H19N5S/c1-5-19-14-13(10(2)17-19)16-15(21)20(14)12-8-6-11(7-9-12)18(3)4/h6-9H,5H2,1-4H3,(H,16,21)
InChIKeyYZCQGTSGHXGQKB-UHFFFAOYSA-N
XLogP3.28
TPSA41.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.42
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(dimethylamino)phenyl]-1-ethyl-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione?
The IUPAC name of 6-[4-(dimethylamino)phenyl]-1-ethyl-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione (CID 79284222) is 6-[4-(dimethylamino)phenyl]-1-ethyl-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione.
What is the SMILES notation for 6-[4-(dimethylamino)phenyl]-1-ethyl-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione?
The canonical SMILES for 6-[4-(dimethylamino)phenyl]-1-ethyl-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione is CCn1nc(C)c2[nH]c(=S)n(-c3ccc(N(C)C)cc3)c21.
What is the InChIKey of 6-[4-(dimethylamino)phenyl]-1-ethyl-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione?
The InChIKey is YZCQGTSGHXGQKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5S/c1-5-19-14-13(10(2)17-19)16-15(21)20(14)12-8-6-11(7-9-12)18(3)4/h6-9H,5H2,1-4H3,(H,16,21).
What are the key properties of 6-[4-(dimethylamino)phenyl]-1-ethyl-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione?
6-[4-(dimethylamino)phenyl]-1-ethyl-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione has a molecular weight of 301.42 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(dimethylamino)phenyl]-1-ethyl-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione is sourced from PubChem (CID 79284222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).