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

C9H12F2N4S — CID 115407225

IUPAC3-(2,2-difluoroethylamino)-5,6-dimethylpyridazine-4-carbothioamide
SMILESCc1nnc(NCC(F)F)c(C(N)=S)c1C
InChIInChI=1S/C9H12F2N4S/c1-4-5(2)14-15-9(7(4)8(12)16)13-3-6(10)11/h6H,3H2,1-2H3,(H2,12,16)(H,13,15)
InChIKeyQRDNVXGXEMFOOR-UHFFFAOYSA-N
MW246.29 g/mol
LogP1.40
Rot. Bonds4

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

3-(2,2-difluoroethylamino)-5,6-dimethylpyridazine-4-carbothioamide (PubChem CID 115407225) has the molecular formula C9H12F2N4S and a molecular weight of 246.29 g/mol. Its IUPAC name is 3-(2,2-difluoroethylamino)-5,6-dimethylpyridazine-4-carbothioamide.

Molecular Properties

Compound Name3-(2,2-difluoroethylamino)-5,6-dimethylpyridazine-4-carbothioamide
PubChem CID115407225
Molecular FormulaC9H12F2N4S
Molecular Weight246.29 g/mol
Exact Mass246.08
IUPAC Name3-(2,2-difluoroethylamino)-5,6-dimethylpyridazine-4-carbothioamide
SMILESCc1nnc(NCC(F)F)c(C(N)=S)c1C
InChIInChI=1S/C9H12F2N4S/c1-4-5(2)14-15-9(7(4)8(12)16)13-3-6(10)11/h6H,3H2,1-2H3,(H2,12,16)(H,13,15)
InChIKeyQRDNVXGXEMFOOR-UHFFFAOYSA-N
XLogP1.40
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.29
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5,6-Dimethyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propylamino]pyridazine-4-carbonitrile
CID 45833898
4-(aminomethyl)-5,6-dimethyl-N-propyl-N-(2,2,2-trifluoroethyl)pyridazin-3-amine
CID 55006492
4-(aminomethyl)-5,6-dimethyl-N-propan-2-yl-N-(2,2,2-trifluoroethyl)pyridazin-3-amine
CID 55006781
4-(aminomethyl)-N-ethyl-5,6-dimethyl-N-(2,2,2-trifluoroethyl)pyridazin-3-amine
CID 55006874
4-(aminomethyl)-N-cyclopropyl-5,6-dimethyl-N-(2,2,2-trifluoroethyl)pyridazin-3-amine
CID 55007067
3-[Ethyl(2,2,2-trifluoroethyl)amino]-5,6-dimethylpyridazine-4-carbothioamide
CID 55008801
5,6-Dimethyl-3-[propyl(2,2,2-trifluoroethyl)amino]pyridazine-4-carbonitrile
CID 55008899
5,6-Dimethyl-3-[propan-2-yl(2,2,2-trifluoroethyl)amino]pyridazine-4-carbonitrile
CID 55009048
3-[Ethyl(2,2,2-trifluoroethyl)amino]-5,6-dimethylpyridazine-4-carbonitrile
CID 55009145
3-[Ethyl(2,2,2-trifluoroethyl)amino]-5,6-dimethylpyridazine-4-carboximidamide
CID 55011532
5,6-Dimethyl-3-[methyl(2,2,2-trifluoroethyl)amino]pyridazine-4-carboximidamide
CID 61092160
3-[(2-Fluorophenyl)methylamino]-5,6-dimethylpyridazine-4-carbothioamide
CID 61095868

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-difluoroethylamino)-5,6-dimethylpyridazine-4-carbothioamide?
The IUPAC name of 3-(2,2-difluoroethylamino)-5,6-dimethylpyridazine-4-carbothioamide (CID 115407225) is 3-(2,2-difluoroethylamino)-5,6-dimethylpyridazine-4-carbothioamide.
What is the SMILES notation for 3-(2,2-difluoroethylamino)-5,6-dimethylpyridazine-4-carbothioamide?
The canonical SMILES for 3-(2,2-difluoroethylamino)-5,6-dimethylpyridazine-4-carbothioamide is Cc1nnc(NCC(F)F)c(C(N)=S)c1C.
What is the InChIKey of 3-(2,2-difluoroethylamino)-5,6-dimethylpyridazine-4-carbothioamide?
The InChIKey is QRDNVXGXEMFOOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F2N4S/c1-4-5(2)14-15-9(7(4)8(12)16)13-3-6(10)11/h6H,3H2,1-2H3,(H2,12,16)(H,13,15).
What are the key properties of 3-(2,2-difluoroethylamino)-5,6-dimethylpyridazine-4-carbothioamide?
3-(2,2-difluoroethylamino)-5,6-dimethylpyridazine-4-carbothioamide has a molecular weight of 246.29 g/mol, XLogP of 1.40, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-difluoroethylamino)-5,6-dimethylpyridazine-4-carbothioamide is sourced from PubChem (CID 115407225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).