3-(2,3-dimethylbutylamino)-5,6-dimethylpyridazine-4-carbothioamide

C13H22N4S — CID 64598722

IUPAC3-(2,3-dimethylbutylamino)-5,6-dimethylpyridazine-4-carbothioamide
SMILESCc1nnc(NCC(C)C(C)C)c(C(N)=S)c1C
InChIInChI=1S/C13H22N4S/c1-7(2)8(3)6-15-13-11(12(14)18)9(4)10(5)16-17-13/h7-8H,6H2,1-5H3,(H2,14,18)(H,15,17)
InChIKeyOPQAXLDKPSQPMB-UHFFFAOYSA-N
MW266.41 g/mol
LogP2.43
Rot. Bonds5

About 3-(2,3-dimethylbutylamino)-5,6-dimethylpyridazine-4-carbothioamide

3-(2,3-dimethylbutylamino)-5,6-dimethylpyridazine-4-carbothioamide (PubChem CID 64598722) has the molecular formula C13H22N4S and a molecular weight of 266.41 g/mol. Its IUPAC name is 3-(2,3-dimethylbutylamino)-5,6-dimethylpyridazine-4-carbothioamide.

Molecular Properties

Compound Name3-(2,3-dimethylbutylamino)-5,6-dimethylpyridazine-4-carbothioamide
PubChem CID64598722
Molecular FormulaC13H22N4S
Molecular Weight266.41 g/mol
Exact Mass266.16
IUPAC Name3-(2,3-dimethylbutylamino)-5,6-dimethylpyridazine-4-carbothioamide
SMILESCc1nnc(NCC(C)C(C)C)c(C(N)=S)c1C
InChIInChI=1S/C13H22N4S/c1-7(2)8(3)6-15-13-11(12(14)18)9(4)10(5)16-17-13/h7-8H,6H2,1-5H3,(H2,14,18)(H,15,17)
InChIKeyOPQAXLDKPSQPMB-UHFFFAOYSA-N
XLogP2.43
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.41
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 3-(2,3-dimethylbutylamino)-5,6-dimethylpyridazine-4-carbothioamide?
The IUPAC name of 3-(2,3-dimethylbutylamino)-5,6-dimethylpyridazine-4-carbothioamide (CID 64598722) is 3-(2,3-dimethylbutylamino)-5,6-dimethylpyridazine-4-carbothioamide.
What is the SMILES notation for 3-(2,3-dimethylbutylamino)-5,6-dimethylpyridazine-4-carbothioamide?
The canonical SMILES for 3-(2,3-dimethylbutylamino)-5,6-dimethylpyridazine-4-carbothioamide is Cc1nnc(NCC(C)C(C)C)c(C(N)=S)c1C.
What is the InChIKey of 3-(2,3-dimethylbutylamino)-5,6-dimethylpyridazine-4-carbothioamide?
The InChIKey is OPQAXLDKPSQPMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4S/c1-7(2)8(3)6-15-13-11(12(14)18)9(4)10(5)16-17-13/h7-8H,6H2,1-5H3,(H2,14,18)(H,15,17).
What are the key properties of 3-(2,3-dimethylbutylamino)-5,6-dimethylpyridazine-4-carbothioamide?
3-(2,3-dimethylbutylamino)-5,6-dimethylpyridazine-4-carbothioamide has a molecular weight of 266.41 g/mol, XLogP of 2.43, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dimethylbutylamino)-5,6-dimethylpyridazine-4-carbothioamide is sourced from PubChem (CID 64598722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).