1,3-dimethyl-6-(1-thiophen-2-ylethyl)-4H-imidazo[4,5-d]pyrazole-5-thione

C12H14N4S2 — CID 79294347

IUPAC1,3-dimethyl-6-(1-thiophen-2-ylethyl)-4H-imidazo[4,5-d]pyrazole-5-thione
SMILESCc1nn(C)c2c1[nH]c(=S)n2C(C)c1cccs1
InChIInChI=1S/C12H14N4S2/c1-7-10-11(15(3)14-7)16(12(17)13-10)8(2)9-5-4-6-18-9/h4-6,8H,1-3H3,(H,13,17)
InChIKeyJDQDGITWIHXQGL-UHFFFAOYSA-N
MW278.41 g/mol
LogP3.41
Rot. Bonds2

About 1,3-dimethyl-6-(1-thiophen-2-ylethyl)-4H-imidazo[4,5-d]pyrazole-5-thione

1,3-dimethyl-6-(1-thiophen-2-ylethyl)-4H-imidazo[4,5-d]pyrazole-5-thione (PubChem CID 79294347) has the molecular formula C12H14N4S2 and a molecular weight of 278.41 g/mol. Its IUPAC name is 1,3-dimethyl-6-(1-thiophen-2-ylethyl)-4H-imidazo[4,5-d]pyrazole-5-thione.

Molecular Properties

Compound Name1,3-dimethyl-6-(1-thiophen-2-ylethyl)-4H-imidazo[4,5-d]pyrazole-5-thione
PubChem CID79294347
Molecular FormulaC12H14N4S2
Molecular Weight278.41 g/mol
Exact Mass278.07
IUPAC Name1,3-dimethyl-6-(1-thiophen-2-ylethyl)-4H-imidazo[4,5-d]pyrazole-5-thione
SMILESCc1nn(C)c2c1[nH]c(=S)n2C(C)c1cccs1
InChIInChI=1S/C12H14N4S2/c1-7-10-11(15(3)14-7)16(12(17)13-10)8(2)9-5-4-6-18-9/h4-6,8H,1-3H3,(H,13,17)
InChIKeyJDQDGITWIHXQGL-UHFFFAOYSA-N
XLogP3.41
TPSA38.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.41
LogP ≤ 53.41
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 1,3-dimethyl-6-(1-thiophen-2-ylethyl)-4H-imidazo[4,5-d]pyrazole-5-thione?
The IUPAC name of 1,3-dimethyl-6-(1-thiophen-2-ylethyl)-4H-imidazo[4,5-d]pyrazole-5-thione (CID 79294347) is 1,3-dimethyl-6-(1-thiophen-2-ylethyl)-4H-imidazo[4,5-d]pyrazole-5-thione.
What is the SMILES notation for 1,3-dimethyl-6-(1-thiophen-2-ylethyl)-4H-imidazo[4,5-d]pyrazole-5-thione?
The canonical SMILES for 1,3-dimethyl-6-(1-thiophen-2-ylethyl)-4H-imidazo[4,5-d]pyrazole-5-thione is Cc1nn(C)c2c1[nH]c(=S)n2C(C)c1cccs1.
What is the InChIKey of 1,3-dimethyl-6-(1-thiophen-2-ylethyl)-4H-imidazo[4,5-d]pyrazole-5-thione?
The InChIKey is JDQDGITWIHXQGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4S2/c1-7-10-11(15(3)14-7)16(12(17)13-10)8(2)9-5-4-6-18-9/h4-6,8H,1-3H3,(H,13,17).
What are the key properties of 1,3-dimethyl-6-(1-thiophen-2-ylethyl)-4H-imidazo[4,5-d]pyrazole-5-thione?
1,3-dimethyl-6-(1-thiophen-2-ylethyl)-4H-imidazo[4,5-d]pyrazole-5-thione has a molecular weight of 278.41 g/mol, XLogP of 3.41, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-6-(1-thiophen-2-ylethyl)-4H-imidazo[4,5-d]pyrazole-5-thione is sourced from PubChem (CID 79294347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).