3-[(2,4-difluorophenyl)methylamino]-5,6-dimethylpyridazine-4-carbothioamide

C14H14F2N4S — CID 62229802

IUPAC3-[(2,4-difluorophenyl)methylamino]-5,6-dimethylpyridazine-4-carbothioamide
SMILESCc1nnc(NCc2ccc(F)cc2F)c(C(N)=S)c1C
InChIInChI=1S/C14H14F2N4S/c1-7-8(2)19-20-14(12(7)13(17)21)18-6-9-3-4-10(15)5-11(9)16/h3-5H,6H2,1-2H3,(H2,17,21)(H,18,20)
InChIKeyBFDIVQIORFDMCU-UHFFFAOYSA-N
MW308.36 g/mol
LogP2.62
Rot. Bonds4

About 3-[(2,4-difluorophenyl)methylamino]-5,6-dimethylpyridazine-4-carbothioamide

3-[(2,4-difluorophenyl)methylamino]-5,6-dimethylpyridazine-4-carbothioamide (PubChem CID 62229802) has the molecular formula C14H14F2N4S and a molecular weight of 308.36 g/mol. Its IUPAC name is 3-[(2,4-difluorophenyl)methylamino]-5,6-dimethylpyridazine-4-carbothioamide.

Molecular Properties

Compound Name3-[(2,4-difluorophenyl)methylamino]-5,6-dimethylpyridazine-4-carbothioamide
PubChem CID62229802
Molecular FormulaC14H14F2N4S
Molecular Weight308.36 g/mol
Exact Mass308.09
IUPAC Name3-[(2,4-difluorophenyl)methylamino]-5,6-dimethylpyridazine-4-carbothioamide
SMILESCc1nnc(NCc2ccc(F)cc2F)c(C(N)=S)c1C
InChIInChI=1S/C14H14F2N4S/c1-7-8(2)19-20-14(12(7)13(17)21)18-6-9-3-4-10(15)5-11(9)16/h3-5H,6H2,1-2H3,(H2,17,21)(H,18,20)
InChIKeyBFDIVQIORFDMCU-UHFFFAOYSA-N
XLogP2.62
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 52.62
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

2-[(2,4-difluorophenyl)methylamino]-5-methylbenzenecarbothioamide
CID 107928886
3-(2,2-difluoroethylamino)-5,6-dimethylpyridazine-4-carbothioamide
CID 115407225
5,6-dimethyl-3-(1,3-thiazol-4-ylmethylamino)pyridazine-4-carbothioamide
CID 63825719
3-[(2,4-difluorophenyl)methylamino]-5-fluoro-4-methylbenzamide
CID 43735711
3-amino-N-[(2,4-difluorophenyl)methyl]-2,2-dimethyl-3-sulfanylidenepropanamide
CID 55053279
(2,4-difluorophenyl)methylthiourea;hydrochloride
CID 87521044
4-N-[(2,4-difluorophenyl)methyl]-2-ethyl-5-methylpyrimidine-4,6-diamine
CID 80983059
2-chloro-N-[(2,4-difluorophenyl)methyl]-5-methylpyrimidin-4-amine
CID 79073279
3-(2,3-dimethylbutylamino)-5,6-dimethylpyridazine-4-carbothioamide
CID 64598722
4-N-[(2,4-difluorophenyl)methyl]-2-N,5-dimethylpyrimidine-2,4-diamine
CID 80821596
3-[2-(diethylamino)ethylamino]-5,6-dimethylpyridazine-4-carbothioamide
CID 61097438
5,6-dimethyl-3-(2-sulfamoylethylamino)pyridazine-4-carbothioamide
CID 61098258

Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-difluorophenyl)methylamino]-5,6-dimethylpyridazine-4-carbothioamide?
The IUPAC name of 3-[(2,4-difluorophenyl)methylamino]-5,6-dimethylpyridazine-4-carbothioamide (CID 62229802) is 3-[(2,4-difluorophenyl)methylamino]-5,6-dimethylpyridazine-4-carbothioamide.
What is the SMILES notation for 3-[(2,4-difluorophenyl)methylamino]-5,6-dimethylpyridazine-4-carbothioamide?
The canonical SMILES for 3-[(2,4-difluorophenyl)methylamino]-5,6-dimethylpyridazine-4-carbothioamide is Cc1nnc(NCc2ccc(F)cc2F)c(C(N)=S)c1C.
What is the InChIKey of 3-[(2,4-difluorophenyl)methylamino]-5,6-dimethylpyridazine-4-carbothioamide?
The InChIKey is BFDIVQIORFDMCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F2N4S/c1-7-8(2)19-20-14(12(7)13(17)21)18-6-9-3-4-10(15)5-11(9)16/h3-5H,6H2,1-2H3,(H2,17,21)(H,18,20).
What are the key properties of 3-[(2,4-difluorophenyl)methylamino]-5,6-dimethylpyridazine-4-carbothioamide?
3-[(2,4-difluorophenyl)methylamino]-5,6-dimethylpyridazine-4-carbothioamide has a molecular weight of 308.36 g/mol, XLogP of 2.62, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-difluorophenyl)methylamino]-5,6-dimethylpyridazine-4-carbothioamide is sourced from PubChem (CID 62229802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).