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

C14H15FN4S — CID 61095868

IUPAC3-[(2-fluorophenyl)methylamino]-5,6-dimethylpyridazine-4-carbothioamide
SMILESCc1nnc(NCc2ccccc2F)c(C(N)=S)c1C
InChIInChI=1S/C14H15FN4S/c1-8-9(2)18-19-14(12(8)13(16)20)17-7-10-5-3-4-6-11(10)15/h3-6H,7H2,1-2H3,(H2,16,20)(H,17,19)
InChIKeyLPRORHVGOBHVGM-UHFFFAOYSA-N
MW290.37 g/mol
LogP2.48
Rot. Bonds4

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

3-[(2-fluorophenyl)methylamino]-5,6-dimethylpyridazine-4-carbothioamide (PubChem CID 61095868) has the molecular formula C14H15FN4S and a molecular weight of 290.37 g/mol. Its IUPAC name is 3-[(2-fluorophenyl)methylamino]-5,6-dimethylpyridazine-4-carbothioamide.

Molecular Properties

Compound Name3-[(2-fluorophenyl)methylamino]-5,6-dimethylpyridazine-4-carbothioamide
PubChem CID61095868
Molecular FormulaC14H15FN4S
Molecular Weight290.37 g/mol
Exact Mass290.10
IUPAC Name3-[(2-fluorophenyl)methylamino]-5,6-dimethylpyridazine-4-carbothioamide
SMILESCc1nnc(NCc2ccccc2F)c(C(N)=S)c1C
InChIInChI=1S/C14H15FN4S/c1-8-9(2)18-19-14(12(8)13(16)20)17-7-10-5-3-4-6-11(10)15/h3-6H,7H2,1-2H3,(H2,16,20)(H,17,19)
InChIKeyLPRORHVGOBHVGM-UHFFFAOYSA-N
XLogP2.48
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.37
LogP ≤ 52.48
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

CID 16058752
CID 16058752
CID 10713570
CID 10713570
CID 6400919
CID 6400919
CID 6410805
CID 6410805
CID 6410807
CID 6410807
CID 6410650
CID 6410650
CID 6410652
CID 6410652
CID 6410656
CID 6410656
CID 6410669
CID 6410669
CID 6410802
CID 6410802
CID 10316429
CID 10316429
CID 6410651
CID 6410651

Frequently Asked Questions

What is the IUPAC name of 3-[(2-fluorophenyl)methylamino]-5,6-dimethylpyridazine-4-carbothioamide?
The IUPAC name of 3-[(2-fluorophenyl)methylamino]-5,6-dimethylpyridazine-4-carbothioamide (CID 61095868) is 3-[(2-fluorophenyl)methylamino]-5,6-dimethylpyridazine-4-carbothioamide.
What is the SMILES notation for 3-[(2-fluorophenyl)methylamino]-5,6-dimethylpyridazine-4-carbothioamide?
The canonical SMILES for 3-[(2-fluorophenyl)methylamino]-5,6-dimethylpyridazine-4-carbothioamide is Cc1nnc(NCc2ccccc2F)c(C(N)=S)c1C.
What is the InChIKey of 3-[(2-fluorophenyl)methylamino]-5,6-dimethylpyridazine-4-carbothioamide?
The InChIKey is LPRORHVGOBHVGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN4S/c1-8-9(2)18-19-14(12(8)13(16)20)17-7-10-5-3-4-6-11(10)15/h3-6H,7H2,1-2H3,(H2,16,20)(H,17,19).
What are the key properties of 3-[(2-fluorophenyl)methylamino]-5,6-dimethylpyridazine-4-carbothioamide?
3-[(2-fluorophenyl)methylamino]-5,6-dimethylpyridazine-4-carbothioamide has a molecular weight of 290.37 g/mol, XLogP of 2.48, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-fluorophenyl)methylamino]-5,6-dimethylpyridazine-4-carbothioamide is sourced from PubChem (CID 61095868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).