3-(4,4-dimethylpiperidin-1-yl)-5,6-dimethylpyridazine-4-carbothioamide

C14H22N4S — CID 55156899

IUPAC3-(4,4-dimethylpiperidin-1-yl)-5,6-dimethylpyridazine-4-carbothioamide
SMILESCc1nnc(N2CCC(C)(C)CC2)c(C(N)=S)c1C
InChIInChI=1S/C14H22N4S/c1-9-10(2)16-17-13(11(9)12(15)19)18-7-5-14(3,4)6-8-18/h5-8H2,1-4H3,(H2,15,19)
InChIKeyREWHJGOTXXKXAD-UHFFFAOYSA-N
MW278.42 g/mol
LogP2.35
Rot. Bonds2

About 3-(4,4-dimethylpiperidin-1-yl)-5,6-dimethylpyridazine-4-carbothioamide

3-(4,4-dimethylpiperidin-1-yl)-5,6-dimethylpyridazine-4-carbothioamide (PubChem CID 55156899) has the molecular formula C14H22N4S and a molecular weight of 278.42 g/mol. Its IUPAC name is 3-(4,4-dimethylpiperidin-1-yl)-5,6-dimethylpyridazine-4-carbothioamide.

Molecular Properties

Compound Name3-(4,4-dimethylpiperidin-1-yl)-5,6-dimethylpyridazine-4-carbothioamide
PubChem CID55156899
Molecular FormulaC14H22N4S
Molecular Weight278.42 g/mol
Exact Mass278.16
IUPAC Name3-(4,4-dimethylpiperidin-1-yl)-5,6-dimethylpyridazine-4-carbothioamide
SMILESCc1nnc(N2CCC(C)(C)CC2)c(C(N)=S)c1C
InChIInChI=1S/C14H22N4S/c1-9-10(2)16-17-13(11(9)12(15)19)18-7-5-14(3,4)6-8-18/h5-8H2,1-4H3,(H2,15,19)
InChIKeyREWHJGOTXXKXAD-UHFFFAOYSA-N
XLogP2.35
TPSA55.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.42
LogP ≤ 52.35
H-Bond Donors ≤ 51
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-(4,4-dimethylpiperidin-1-yl)-5,6-dimethylpyridazine-4-carbothioamide?
The IUPAC name of 3-(4,4-dimethylpiperidin-1-yl)-5,6-dimethylpyridazine-4-carbothioamide (CID 55156899) is 3-(4,4-dimethylpiperidin-1-yl)-5,6-dimethylpyridazine-4-carbothioamide.
What is the SMILES notation for 3-(4,4-dimethylpiperidin-1-yl)-5,6-dimethylpyridazine-4-carbothioamide?
The canonical SMILES for 3-(4,4-dimethylpiperidin-1-yl)-5,6-dimethylpyridazine-4-carbothioamide is Cc1nnc(N2CCC(C)(C)CC2)c(C(N)=S)c1C.
What is the InChIKey of 3-(4,4-dimethylpiperidin-1-yl)-5,6-dimethylpyridazine-4-carbothioamide?
The InChIKey is REWHJGOTXXKXAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4S/c1-9-10(2)16-17-13(11(9)12(15)19)18-7-5-14(3,4)6-8-18/h5-8H2,1-4H3,(H2,15,19).
What are the key properties of 3-(4,4-dimethylpiperidin-1-yl)-5,6-dimethylpyridazine-4-carbothioamide?
3-(4,4-dimethylpiperidin-1-yl)-5,6-dimethylpyridazine-4-carbothioamide has a molecular weight of 278.42 g/mol, XLogP of 2.35, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,4-dimethylpiperidin-1-yl)-5,6-dimethylpyridazine-4-carbothioamide is sourced from PubChem (CID 55156899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).