5,6-diethyl-3-(pentan-2-ylamino)pyridazine-4-carbothioamide

C14H24N4S — CID 80510877

IUPAC5,6-diethyl-3-(pentan-2-ylamino)pyridazine-4-carbothioamide
SMILESCCCC(C)Nc1nnc(CC)c(CC)c1C(N)=S
InChIInChI=1S/C14H24N4S/c1-5-8-9(4)16-14-12(13(15)19)10(6-2)11(7-3)17-18-14/h9H,5-8H2,1-4H3,(H2,15,19)(H,16,18)
InChIKeyUFTPELSZTXXWQM-UHFFFAOYSA-N
MW280.44 g/mol
LogP2.84
Rot. Bonds7

About 5,6-diethyl-3-(pentan-2-ylamino)pyridazine-4-carbothioamide

5,6-diethyl-3-(pentan-2-ylamino)pyridazine-4-carbothioamide (PubChem CID 80510877) has the molecular formula C14H24N4S and a molecular weight of 280.44 g/mol. Its IUPAC name is 5,6-diethyl-3-(pentan-2-ylamino)pyridazine-4-carbothioamide.

Molecular Properties

Compound Name5,6-diethyl-3-(pentan-2-ylamino)pyridazine-4-carbothioamide
PubChem CID80510877
Molecular FormulaC14H24N4S
Molecular Weight280.44 g/mol
Exact Mass280.17
IUPAC Name5,6-diethyl-3-(pentan-2-ylamino)pyridazine-4-carbothioamide
SMILESCCCC(C)Nc1nnc(CC)c(CC)c1C(N)=S
InChIInChI=1S/C14H24N4S/c1-5-8-9(4)16-14-12(13(15)19)10(6-2)11(7-3)17-18-14/h9H,5-8H2,1-4H3,(H2,15,19)(H,16,18)
InChIKeyUFTPELSZTXXWQM-UHFFFAOYSA-N
XLogP2.84
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.44
LogP ≤ 52.84
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 5,6-diethyl-3-(pentan-2-ylamino)pyridazine-4-carbothioamide?
The IUPAC name of 5,6-diethyl-3-(pentan-2-ylamino)pyridazine-4-carbothioamide (CID 80510877) is 5,6-diethyl-3-(pentan-2-ylamino)pyridazine-4-carbothioamide.
What is the SMILES notation for 5,6-diethyl-3-(pentan-2-ylamino)pyridazine-4-carbothioamide?
The canonical SMILES for 5,6-diethyl-3-(pentan-2-ylamino)pyridazine-4-carbothioamide is CCCC(C)Nc1nnc(CC)c(CC)c1C(N)=S.
What is the InChIKey of 5,6-diethyl-3-(pentan-2-ylamino)pyridazine-4-carbothioamide?
The InChIKey is UFTPELSZTXXWQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4S/c1-5-8-9(4)16-14-12(13(15)19)10(6-2)11(7-3)17-18-14/h9H,5-8H2,1-4H3,(H2,15,19)(H,16,18).
What are the key properties of 5,6-diethyl-3-(pentan-2-ylamino)pyridazine-4-carbothioamide?
5,6-diethyl-3-(pentan-2-ylamino)pyridazine-4-carbothioamide has a molecular weight of 280.44 g/mol, XLogP of 2.84, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-diethyl-3-(pentan-2-ylamino)pyridazine-4-carbothioamide is sourced from PubChem (CID 80510877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).