3-(N,3-dimethylanilino)pyridazine-4-carbothioamide

C13H14N4S — CID 80511212

IUPAC3-(N,3-dimethylanilino)pyridazine-4-carbothioamide
SMILESCc1cccc(N(C)c2nnccc2C(N)=S)c1
InChIInChI=1S/C13H14N4S/c1-9-4-3-5-10(8-9)17(2)13-11(12(14)18)6-7-15-16-13/h3-8H,1-2H3,(H2,14,18)
InChIKeyXFBKKZQZJBDFOF-UHFFFAOYSA-N
MW258.35 g/mol
LogP2.19
Rot. Bonds3

About 3-(N,3-dimethylanilino)pyridazine-4-carbothioamide

3-(N,3-dimethylanilino)pyridazine-4-carbothioamide (PubChem CID 80511212) has the molecular formula C13H14N4S and a molecular weight of 258.35 g/mol. Its IUPAC name is 3-(N,3-dimethylanilino)pyridazine-4-carbothioamide.

Molecular Properties

Compound Name3-(N,3-dimethylanilino)pyridazine-4-carbothioamide
PubChem CID80511212
Molecular FormulaC13H14N4S
Molecular Weight258.35 g/mol
Exact Mass258.09
IUPAC Name3-(N,3-dimethylanilino)pyridazine-4-carbothioamide
SMILESCc1cccc(N(C)c2nnccc2C(N)=S)c1
InChIInChI=1S/C13H14N4S/c1-9-4-3-5-10(8-9)17(2)13-11(12(14)18)6-7-15-16-13/h3-8H,1-2H3,(H2,14,18)
InChIKeyXFBKKZQZJBDFOF-UHFFFAOYSA-N
XLogP2.19
TPSA55.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.35
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(N-ethyl-3-fluoroanilino)pyridazine-4-carbothioamide
CID 80511154
3-chloro-2-(N,3-dimethylanilino)-N'-hydroxypyridine-4-carboximidamide
CID 136739430
3-[2-hydroxyethyl(methyl)amino]pyridazine-4-carbothioamide
CID 80511976
ethyl 3-[(4-carbamothioylpyridazin-3-yl)-methylamino]propanoate
CID 80511255
3-[methyl(2,2,2-trifluoroethyl)amino]pyridazine-4-carbothioamide
CID 80512200
N-methyl-N-(3-methylphenyl)pyridin-4-amine
CID 89072633
3-(1-aminoethenyl)-5-fluoro-2-N-methyl-2-N-(3-methylphenyl)pyridine-2,6-diamine
CID 134187432
3-[1-cyclopropylethyl(methyl)amino]pyridazine-4-carbothioamide
CID 80511923
3-[(2-hydroxy-3-methoxypropyl)-methylamino]pyridazine-4-carbothioamide
CID 80511296
3-[5-hydroxypentyl(methyl)amino]pyridazine-4-carbothioamide
CID 107199808
6-chloro-2-N-methyl-2-N-(3-methylphenyl)pyridine-2,3-diamine
CID 113316893
1-N,1-N'-dimethyl-1-N,1-N'-bis(3-methylphenyl)prop-1-ene-1,1-diamine
CID 70524092

Frequently Asked Questions

What is the IUPAC name of 3-(N,3-dimethylanilino)pyridazine-4-carbothioamide?
The IUPAC name of 3-(N,3-dimethylanilino)pyridazine-4-carbothioamide (CID 80511212) is 3-(N,3-dimethylanilino)pyridazine-4-carbothioamide.
What is the SMILES notation for 3-(N,3-dimethylanilino)pyridazine-4-carbothioamide?
The canonical SMILES for 3-(N,3-dimethylanilino)pyridazine-4-carbothioamide is Cc1cccc(N(C)c2nnccc2C(N)=S)c1.
What is the InChIKey of 3-(N,3-dimethylanilino)pyridazine-4-carbothioamide?
The InChIKey is XFBKKZQZJBDFOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4S/c1-9-4-3-5-10(8-9)17(2)13-11(12(14)18)6-7-15-16-13/h3-8H,1-2H3,(H2,14,18).
What are the key properties of 3-(N,3-dimethylanilino)pyridazine-4-carbothioamide?
3-(N,3-dimethylanilino)pyridazine-4-carbothioamide has a molecular weight of 258.35 g/mol, XLogP of 2.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N,3-dimethylanilino)pyridazine-4-carbothioamide is sourced from PubChem (CID 80511212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).