1-ethyl-3-methyl-6-[2-(trifluoromethylsulfanyl)ethyl]-4H-imidazo[4,5-d]pyrazole-5-thione

C10H13F3N4S2 — CID 106431496

IUPAC1-ethyl-3-methyl-6-[2-(trifluoromethylsulfanyl)ethyl]-4H-imidazo[4,5-d]pyrazole-5-thione
SMILESCCn1nc(C)c2[nH]c(=S)n(CCSC(F)(F)F)c21
InChIInChI=1S/C10H13F3N4S2/c1-3-17-8-7(6(2)15-17)14-9(18)16(8)4-5-19-10(11,12)13/h3-5H2,1-2H3,(H,14,18)
InChIKeyMJPSLKPLMVFQOB-UHFFFAOYSA-N
MW310.37 g/mol
LogP3.48
Rot. Bonds4

About 1-ethyl-3-methyl-6-[2-(trifluoromethylsulfanyl)ethyl]-4H-imidazo[4,5-d]pyrazole-5-thione

1-ethyl-3-methyl-6-[2-(trifluoromethylsulfanyl)ethyl]-4H-imidazo[4,5-d]pyrazole-5-thione (PubChem CID 106431496) has the molecular formula C10H13F3N4S2 and a molecular weight of 310.37 g/mol. Its IUPAC name is 1-ethyl-3-methyl-6-[2-(trifluoromethylsulfanyl)ethyl]-4H-imidazo[4,5-d]pyrazole-5-thione.

Molecular Properties

Compound Name1-ethyl-3-methyl-6-[2-(trifluoromethylsulfanyl)ethyl]-4H-imidazo[4,5-d]pyrazole-5-thione
PubChem CID106431496
Molecular FormulaC10H13F3N4S2
Molecular Weight310.37 g/mol
Exact Mass310.05
IUPAC Name1-ethyl-3-methyl-6-[2-(trifluoromethylsulfanyl)ethyl]-4H-imidazo[4,5-d]pyrazole-5-thione
SMILESCCn1nc(C)c2[nH]c(=S)n(CCSC(F)(F)F)c21
InChIInChI=1S/C10H13F3N4S2/c1-3-17-8-7(6(2)15-17)14-9(18)16(8)4-5-19-10(11,12)13/h3-5H2,1-2H3,(H,14,18)
InChIKeyMJPSLKPLMVFQOB-UHFFFAOYSA-N
XLogP3.48
TPSA38.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.37
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1,3-dimethyl-6-(2,2,2-trifluoroethyl)-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79294413
1,3-dimethyl-6-(3,3,3-trifluoropropyl)-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79297405
1,3-dimethyl-6-[2-(2,2,2-trifluoroethoxy)ethyl]-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79297828
1-methyl-3-propyl-6-(2,2,2-trifluoroethyl)-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79300095
1-methyl-3-propyl-6-(3,3,3-trifluoropropyl)-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79300171
3-ethyl-1-methyl-6-(2,2,2-trifluoroethyl)-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79302922
3-ethyl-1-methyl-6-(3,3,3-trifluoropropyl)-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79302937
1-ethyl-3-methyl-6-(2,2,2-trifluoroethyl)-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79305244
1-ethyl-3-methyl-6-(3,3,3-trifluoropropyl)-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79305259
1-ethyl-3-methyl-6-[2-(2,2,2-trifluoroethoxy)ethyl]-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79305466
6-[2-(2,2-difluoroethoxy)ethyl]-1-ethyl-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione
CID 105904725
6-[2-(2,2-difluoroethoxy)ethyl]-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione
CID 105904799

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-methyl-6-[2-(trifluoromethylsulfanyl)ethyl]-4H-imidazo[4,5-d]pyrazole-5-thione?
The IUPAC name of 1-ethyl-3-methyl-6-[2-(trifluoromethylsulfanyl)ethyl]-4H-imidazo[4,5-d]pyrazole-5-thione (CID 106431496) is 1-ethyl-3-methyl-6-[2-(trifluoromethylsulfanyl)ethyl]-4H-imidazo[4,5-d]pyrazole-5-thione.
What is the SMILES notation for 1-ethyl-3-methyl-6-[2-(trifluoromethylsulfanyl)ethyl]-4H-imidazo[4,5-d]pyrazole-5-thione?
The canonical SMILES for 1-ethyl-3-methyl-6-[2-(trifluoromethylsulfanyl)ethyl]-4H-imidazo[4,5-d]pyrazole-5-thione is CCn1nc(C)c2[nH]c(=S)n(CCSC(F)(F)F)c21.
What is the InChIKey of 1-ethyl-3-methyl-6-[2-(trifluoromethylsulfanyl)ethyl]-4H-imidazo[4,5-d]pyrazole-5-thione?
The InChIKey is MJPSLKPLMVFQOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N4S2/c1-3-17-8-7(6(2)15-17)14-9(18)16(8)4-5-19-10(11,12)13/h3-5H2,1-2H3,(H,14,18).
What are the key properties of 1-ethyl-3-methyl-6-[2-(trifluoromethylsulfanyl)ethyl]-4H-imidazo[4,5-d]pyrazole-5-thione?
1-ethyl-3-methyl-6-[2-(trifluoromethylsulfanyl)ethyl]-4H-imidazo[4,5-d]pyrazole-5-thione has a molecular weight of 310.37 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-methyl-6-[2-(trifluoromethylsulfanyl)ethyl]-4H-imidazo[4,5-d]pyrazole-5-thione is sourced from PubChem (CID 106431496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).