1-ethyl-3-[5-(furan-2-yl)-1H-pyrazolo[3,4-c]pyridazin-3-yl]thiourea

C12H12N6OS — CID 6538895

IUPAC1-ethyl-3-[5-(furan-2-yl)-1H-pyrazolo[3,4-c]pyridazin-3-yl]thiourea
SMILESCCNC(=S)Nc1n[nH]c2nnc(-c3ccco3)cc12
InChIInChI=1S/C12H12N6OS/c1-2-13-12(20)14-10-7-6-8(9-4-3-5-19-9)15-17-11(7)18-16-10/h3-6H,2H2,1H3,(H3,13,14,16,17,18,20)
InChIKeyXQXZKEPACYVQPW-UHFFFAOYSA-N
MW288.34 g/mol
LogP1.92
Rot. Bonds3

About 1-ethyl-3-[5-(furan-2-yl)-1H-pyrazolo[3,4-c]pyridazin-3-yl]thiourea

1-ethyl-3-[5-(furan-2-yl)-1H-pyrazolo[3,4-c]pyridazin-3-yl]thiourea (PubChem CID 6538895) has the molecular formula C12H12N6OS and a molecular weight of 288.34 g/mol. Its IUPAC name is 1-ethyl-3-[5-(furan-2-yl)-1H-pyrazolo[3,4-c]pyridazin-3-yl]thiourea.

Molecular Properties

Compound Name1-ethyl-3-[5-(furan-2-yl)-1H-pyrazolo[3,4-c]pyridazin-3-yl]thiourea
PubChem CID6538895
Molecular FormulaC12H12N6OS
Molecular Weight288.34 g/mol
Exact Mass288.08
IUPAC Name1-ethyl-3-[5-(furan-2-yl)-1H-pyrazolo[3,4-c]pyridazin-3-yl]thiourea
SMILESCCNC(=S)Nc1n[nH]c2nnc(-c3ccco3)cc12
InChIInChI=1S/C12H12N6OS/c1-2-13-12(20)14-10-7-6-8(9-4-3-5-19-9)15-17-11(7)18-16-10/h3-6H,2H2,1H3,(H3,13,14,16,17,18,20)
InChIKeyXQXZKEPACYVQPW-UHFFFAOYSA-N
XLogP1.92
TPSA91.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 51.92
H-Bond Donors ≤ 53
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-ethyl-3-[5-(furan-2-yl)-1H-pyrazolo[3,4-c]pyridazin-3-yl]thiourea?
The IUPAC name of 1-ethyl-3-[5-(furan-2-yl)-1H-pyrazolo[3,4-c]pyridazin-3-yl]thiourea (CID 6538895) is 1-ethyl-3-[5-(furan-2-yl)-1H-pyrazolo[3,4-c]pyridazin-3-yl]thiourea.
What is the SMILES notation for 1-ethyl-3-[5-(furan-2-yl)-1H-pyrazolo[3,4-c]pyridazin-3-yl]thiourea?
The canonical SMILES for 1-ethyl-3-[5-(furan-2-yl)-1H-pyrazolo[3,4-c]pyridazin-3-yl]thiourea is CCNC(=S)Nc1n[nH]c2nnc(-c3ccco3)cc12.
What is the InChIKey of 1-ethyl-3-[5-(furan-2-yl)-1H-pyrazolo[3,4-c]pyridazin-3-yl]thiourea?
The InChIKey is XQXZKEPACYVQPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N6OS/c1-2-13-12(20)14-10-7-6-8(9-4-3-5-19-9)15-17-11(7)18-16-10/h3-6H,2H2,1H3,(H3,13,14,16,17,18,20).
What are the key properties of 1-ethyl-3-[5-(furan-2-yl)-1H-pyrazolo[3,4-c]pyridazin-3-yl]thiourea?
1-ethyl-3-[5-(furan-2-yl)-1H-pyrazolo[3,4-c]pyridazin-3-yl]thiourea has a molecular weight of 288.34 g/mol, XLogP of 1.92, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[5-(furan-2-yl)-1H-pyrazolo[3,4-c]pyridazin-3-yl]thiourea is sourced from PubChem (CID 6538895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).