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

C13H17N5S2 — CID 106034360

IUPAC1-ethyl-3-methyl-6-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-4H-imidazo[4,5-d]pyrazole-5-thione
SMILESCCn1nc(C)c2[nH]c(=S)n(CCc3csc(C)n3)c21
InChIInChI=1S/C13H17N5S2/c1-4-18-12-11(8(2)16-18)15-13(19)17(12)6-5-10-7-20-9(3)14-10/h7H,4-6H2,1-3H3,(H,15,19)
InChIKeyLLGLYUGYWWSGLQ-UHFFFAOYSA-N
MW307.45 g/mol
LogP3.23
Rot. Bonds4

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

1-ethyl-3-methyl-6-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-4H-imidazo[4,5-d]pyrazole-5-thione (PubChem CID 106034360) has the molecular formula C13H17N5S2 and a molecular weight of 307.45 g/mol. Its IUPAC name is 1-ethyl-3-methyl-6-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-4H-imidazo[4,5-d]pyrazole-5-thione.

Molecular Properties

Compound Name1-ethyl-3-methyl-6-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-4H-imidazo[4,5-d]pyrazole-5-thione
PubChem CID106034360
Molecular FormulaC13H17N5S2
Molecular Weight307.45 g/mol
Exact Mass307.09
IUPAC Name1-ethyl-3-methyl-6-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-4H-imidazo[4,5-d]pyrazole-5-thione
SMILESCCn1nc(C)c2[nH]c(=S)n(CCc3csc(C)n3)c21
InChIInChI=1S/C13H17N5S2/c1-4-18-12-11(8(2)16-18)15-13(19)17(12)6-5-10-7-20-9(3)14-10/h7H,4-6H2,1-3H3,(H,15,19)
InChIKeyLLGLYUGYWWSGLQ-UHFFFAOYSA-N
XLogP3.23
TPSA51.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.45
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-(2-cyclopropylethyl)-1-ethyl-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79304791
7-chloro-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1H-benzimidazole-2-thione
CID 106034441
1-ethyl-6-(2-imidazol-1-ylethyl)-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79304914
1-ethyl-3-methyl-6-(thiophen-3-ylmethyl)-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79305533
1-methyl-6-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79300517
4-tert-butyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1H-imidazole-2-thione
CID 114139507
5-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1H-benzimidazole-2-thione
CID 106034332
1-ethyl-3-methyl-6-[(2-methylphenyl)methyl]-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79305048
1-ethyl-3-methyl-6-(2,2,3,3-tetrafluoropropyl)-4H-imidazo[4,5-d]pyrazole-5-thione
CID 106290400
6-fluoro-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1H-benzimidazole-2-thione
CID 106034326
4-chloro-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1H-benzimidazole-2-thione
CID 106034436
5-bromo-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1H-benzimidazole-2-thione
CID 106034382

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-methyl-6-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-4H-imidazo[4,5-d]pyrazole-5-thione?
The IUPAC name of 1-ethyl-3-methyl-6-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-4H-imidazo[4,5-d]pyrazole-5-thione (CID 106034360) is 1-ethyl-3-methyl-6-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-4H-imidazo[4,5-d]pyrazole-5-thione.
What is the SMILES notation for 1-ethyl-3-methyl-6-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-4H-imidazo[4,5-d]pyrazole-5-thione?
The canonical SMILES for 1-ethyl-3-methyl-6-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-4H-imidazo[4,5-d]pyrazole-5-thione is CCn1nc(C)c2[nH]c(=S)n(CCc3csc(C)n3)c21.
What is the InChIKey of 1-ethyl-3-methyl-6-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-4H-imidazo[4,5-d]pyrazole-5-thione?
The InChIKey is LLGLYUGYWWSGLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5S2/c1-4-18-12-11(8(2)16-18)15-13(19)17(12)6-5-10-7-20-9(3)14-10/h7H,4-6H2,1-3H3,(H,15,19).
What are the key properties of 1-ethyl-3-methyl-6-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-4H-imidazo[4,5-d]pyrazole-5-thione?
1-ethyl-3-methyl-6-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-4H-imidazo[4,5-d]pyrazole-5-thione has a molecular weight of 307.45 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-methyl-6-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-4H-imidazo[4,5-d]pyrazole-5-thione is sourced from PubChem (CID 106034360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).