3-(4-butan-2-ylpiperazin-1-yl)pyridazine-4-carbothioamide

C13H21N5S — CID 80511238

IUPAC3-(4-butan-2-ylpiperazin-1-yl)pyridazine-4-carbothioamide
SMILESCCC(C)N1CCN(c2nnccc2C(N)=S)CC1
InChIInChI=1S/C13H21N5S/c1-3-10(2)17-6-8-18(9-7-17)13-11(12(14)19)4-5-15-16-13/h4-5,10H,3,6-9H2,1-2H3,(H2,14,19)
InChIKeyBSCULJYGSIHRJM-UHFFFAOYSA-N
MW279.41 g/mol
LogP1.03
Rot. Bonds4

About 3-(4-butan-2-ylpiperazin-1-yl)pyridazine-4-carbothioamide

3-(4-butan-2-ylpiperazin-1-yl)pyridazine-4-carbothioamide (PubChem CID 80511238) has the molecular formula C13H21N5S and a molecular weight of 279.41 g/mol. Its IUPAC name is 3-(4-butan-2-ylpiperazin-1-yl)pyridazine-4-carbothioamide.

Molecular Properties

Compound Name3-(4-butan-2-ylpiperazin-1-yl)pyridazine-4-carbothioamide
PubChem CID80511238
Molecular FormulaC13H21N5S
Molecular Weight279.41 g/mol
Exact Mass279.15
IUPAC Name3-(4-butan-2-ylpiperazin-1-yl)pyridazine-4-carbothioamide
SMILESCCC(C)N1CCN(c2nnccc2C(N)=S)CC1
InChIInChI=1S/C13H21N5S/c1-3-10(2)17-6-8-18(9-7-17)13-11(12(14)19)4-5-15-16-13/h4-5,10H,3,6-9H2,1-2H3,(H2,14,19)
InChIKeyBSCULJYGSIHRJM-UHFFFAOYSA-N
XLogP1.03
TPSA58.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.41
LogP ≤ 51.03
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 3-(4-butan-2-ylpiperazin-1-yl)pyridazine-4-carbothioamide?
The IUPAC name of 3-(4-butan-2-ylpiperazin-1-yl)pyridazine-4-carbothioamide (CID 80511238) is 3-(4-butan-2-ylpiperazin-1-yl)pyridazine-4-carbothioamide.
What is the SMILES notation for 3-(4-butan-2-ylpiperazin-1-yl)pyridazine-4-carbothioamide?
The canonical SMILES for 3-(4-butan-2-ylpiperazin-1-yl)pyridazine-4-carbothioamide is CCC(C)N1CCN(c2nnccc2C(N)=S)CC1.
What is the InChIKey of 3-(4-butan-2-ylpiperazin-1-yl)pyridazine-4-carbothioamide?
The InChIKey is BSCULJYGSIHRJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5S/c1-3-10(2)17-6-8-18(9-7-17)13-11(12(14)19)4-5-15-16-13/h4-5,10H,3,6-9H2,1-2H3,(H2,14,19).
What are the key properties of 3-(4-butan-2-ylpiperazin-1-yl)pyridazine-4-carbothioamide?
3-(4-butan-2-ylpiperazin-1-yl)pyridazine-4-carbothioamide has a molecular weight of 279.41 g/mol, XLogP of 1.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-butan-2-ylpiperazin-1-yl)pyridazine-4-carbothioamide is sourced from PubChem (CID 80511238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).