5,6-diethyl-3-(2-methylimidazol-1-yl)pyridazine-4-carbothioamide

C13H17N5S — CID 80511813

IUPAC5,6-diethyl-3-(2-methylimidazol-1-yl)pyridazine-4-carbothioamide
SMILESCCc1nnc(-n2ccnc2C)c(C(N)=S)c1CC
InChIInChI=1S/C13H17N5S/c1-4-9-10(5-2)16-17-13(11(9)12(14)19)18-7-6-15-8(18)3/h6-7H,4-5H2,1-3H3,(H2,14,19)
InChIKeyHKECLCDKYUFVFV-UHFFFAOYSA-N
MW275.38 g/mol
LogP1.73
Rot. Bonds4

About 5,6-diethyl-3-(2-methylimidazol-1-yl)pyridazine-4-carbothioamide

5,6-diethyl-3-(2-methylimidazol-1-yl)pyridazine-4-carbothioamide (PubChem CID 80511813) has the molecular formula C13H17N5S and a molecular weight of 275.38 g/mol. Its IUPAC name is 5,6-diethyl-3-(2-methylimidazol-1-yl)pyridazine-4-carbothioamide.

Molecular Properties

Compound Name5,6-diethyl-3-(2-methylimidazol-1-yl)pyridazine-4-carbothioamide
PubChem CID80511813
Molecular FormulaC13H17N5S
Molecular Weight275.38 g/mol
Exact Mass275.12
IUPAC Name5,6-diethyl-3-(2-methylimidazol-1-yl)pyridazine-4-carbothioamide
SMILESCCc1nnc(-n2ccnc2C)c(C(N)=S)c1CC
InChIInChI=1S/C13H17N5S/c1-4-9-10(5-2)16-17-13(11(9)12(14)19)18-7-6-15-8(18)3/h6-7H,4-5H2,1-3H3,(H2,14,19)
InChIKeyHKECLCDKYUFVFV-UHFFFAOYSA-N
XLogP1.73
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.38
LogP ≤ 51.73
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 5,6-diethyl-3-(2-methylimidazol-1-yl)pyridazine-4-carbothioamide?
The IUPAC name of 5,6-diethyl-3-(2-methylimidazol-1-yl)pyridazine-4-carbothioamide (CID 80511813) is 5,6-diethyl-3-(2-methylimidazol-1-yl)pyridazine-4-carbothioamide.
What is the SMILES notation for 5,6-diethyl-3-(2-methylimidazol-1-yl)pyridazine-4-carbothioamide?
The canonical SMILES for 5,6-diethyl-3-(2-methylimidazol-1-yl)pyridazine-4-carbothioamide is CCc1nnc(-n2ccnc2C)c(C(N)=S)c1CC.
What is the InChIKey of 5,6-diethyl-3-(2-methylimidazol-1-yl)pyridazine-4-carbothioamide?
The InChIKey is HKECLCDKYUFVFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5S/c1-4-9-10(5-2)16-17-13(11(9)12(14)19)18-7-6-15-8(18)3/h6-7H,4-5H2,1-3H3,(H2,14,19).
What are the key properties of 5,6-diethyl-3-(2-methylimidazol-1-yl)pyridazine-4-carbothioamide?
5,6-diethyl-3-(2-methylimidazol-1-yl)pyridazine-4-carbothioamide has a molecular weight of 275.38 g/mol, XLogP of 1.73, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-diethyl-3-(2-methylimidazol-1-yl)pyridazine-4-carbothioamide is sourced from PubChem (CID 80511813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).