3-[2-(diethylamino)ethylamino]-5,6-dimethylpyridazine-4-carbothioamide

C13H23N5S — CID 61097438

IUPAC3-[2-(diethylamino)ethylamino]-5,6-dimethylpyridazine-4-carbothioamide
SMILESCCN(CC)CCNc1nnc(C)c(C)c1C(N)=S
InChIInChI=1S/C13H23N5S/c1-5-18(6-2)8-7-15-13-11(12(14)19)9(3)10(4)16-17-13/h5-8H2,1-4H3,(H2,14,19)(H,15,17)
InChIKeyOVPXGSXCVXZXGX-UHFFFAOYSA-N
MW281.43 g/mol
LogP1.48
Rot. Bonds7

About 3-[2-(diethylamino)ethylamino]-5,6-dimethylpyridazine-4-carbothioamide

3-[2-(diethylamino)ethylamino]-5,6-dimethylpyridazine-4-carbothioamide (PubChem CID 61097438) has the molecular formula C13H23N5S and a molecular weight of 281.43 g/mol. Its IUPAC name is 3-[2-(diethylamino)ethylamino]-5,6-dimethylpyridazine-4-carbothioamide.

Molecular Properties

Compound Name3-[2-(diethylamino)ethylamino]-5,6-dimethylpyridazine-4-carbothioamide
PubChem CID61097438
Molecular FormulaC13H23N5S
Molecular Weight281.43 g/mol
Exact Mass281.17
IUPAC Name3-[2-(diethylamino)ethylamino]-5,6-dimethylpyridazine-4-carbothioamide
SMILESCCN(CC)CCNc1nnc(C)c(C)c1C(N)=S
InChIInChI=1S/C13H23N5S/c1-5-18(6-2)8-7-15-13-11(12(14)19)9(3)10(4)16-17-13/h5-8H2,1-4H3,(H2,14,19)(H,15,17)
InChIKeyOVPXGSXCVXZXGX-UHFFFAOYSA-N
XLogP1.48
TPSA67.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.43
LogP ≤ 51.48
H-Bond Donors ≤ 52
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-[2-(diethylamino)ethylamino]-5,6-dimethylpyridazine-4-carbothioamide?
The IUPAC name of 3-[2-(diethylamino)ethylamino]-5,6-dimethylpyridazine-4-carbothioamide (CID 61097438) is 3-[2-(diethylamino)ethylamino]-5,6-dimethylpyridazine-4-carbothioamide.
What is the SMILES notation for 3-[2-(diethylamino)ethylamino]-5,6-dimethylpyridazine-4-carbothioamide?
The canonical SMILES for 3-[2-(diethylamino)ethylamino]-5,6-dimethylpyridazine-4-carbothioamide is CCN(CC)CCNc1nnc(C)c(C)c1C(N)=S.
What is the InChIKey of 3-[2-(diethylamino)ethylamino]-5,6-dimethylpyridazine-4-carbothioamide?
The InChIKey is OVPXGSXCVXZXGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N5S/c1-5-18(6-2)8-7-15-13-11(12(14)19)9(3)10(4)16-17-13/h5-8H2,1-4H3,(H2,14,19)(H,15,17).
What are the key properties of 3-[2-(diethylamino)ethylamino]-5,6-dimethylpyridazine-4-carbothioamide?
3-[2-(diethylamino)ethylamino]-5,6-dimethylpyridazine-4-carbothioamide has a molecular weight of 281.43 g/mol, XLogP of 1.48, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(diethylamino)ethylamino]-5,6-dimethylpyridazine-4-carbothioamide is sourced from PubChem (CID 61097438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).