3-(6-fluoro-2,3-dihydroindol-1-yl)-5,6-dimethylpyridazine-4-carbothioamide

C15H15FN4S — CID 103495681

IUPAC3-(6-fluoro-2,3-dihydroindol-1-yl)-5,6-dimethylpyridazine-4-carbothioamide
SMILESCc1nnc(N2CCc3ccc(F)cc32)c(C(N)=S)c1C
InChIInChI=1S/C15H15FN4S/c1-8-9(2)18-19-15(13(8)14(17)21)20-6-5-10-3-4-11(16)7-12(10)20/h3-4,7H,5-6H2,1-2H3,(H2,17,21)
InChIKeyCVRBVTFORCOISS-UHFFFAOYSA-N
MW302.38 g/mol
LogP2.56
Rot. Bonds2

About 3-(6-fluoro-2,3-dihydroindol-1-yl)-5,6-dimethylpyridazine-4-carbothioamide

3-(6-fluoro-2,3-dihydroindol-1-yl)-5,6-dimethylpyridazine-4-carbothioamide (PubChem CID 103495681) has the molecular formula C15H15FN4S and a molecular weight of 302.38 g/mol. Its IUPAC name is 3-(6-fluoro-2,3-dihydroindol-1-yl)-5,6-dimethylpyridazine-4-carbothioamide.

Molecular Properties

Compound Name3-(6-fluoro-2,3-dihydroindol-1-yl)-5,6-dimethylpyridazine-4-carbothioamide
PubChem CID103495681
Molecular FormulaC15H15FN4S
Molecular Weight302.38 g/mol
Exact Mass302.10
IUPAC Name3-(6-fluoro-2,3-dihydroindol-1-yl)-5,6-dimethylpyridazine-4-carbothioamide
SMILESCc1nnc(N2CCc3ccc(F)cc32)c(C(N)=S)c1C
InChIInChI=1S/C15H15FN4S/c1-8-9(2)18-19-15(13(8)14(17)21)20-6-5-10-3-4-11(16)7-12(10)20/h3-4,7H,5-6H2,1-2H3,(H2,17,21)
InChIKeyCVRBVTFORCOISS-UHFFFAOYSA-N
XLogP2.56
TPSA55.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(6-fluoro-2,3-dihydroindol-1-yl)-5,6-dimethylpyridazine-4-carbothioamide?
The IUPAC name of 3-(6-fluoro-2,3-dihydroindol-1-yl)-5,6-dimethylpyridazine-4-carbothioamide (CID 103495681) is 3-(6-fluoro-2,3-dihydroindol-1-yl)-5,6-dimethylpyridazine-4-carbothioamide.
What is the SMILES notation for 3-(6-fluoro-2,3-dihydroindol-1-yl)-5,6-dimethylpyridazine-4-carbothioamide?
The canonical SMILES for 3-(6-fluoro-2,3-dihydroindol-1-yl)-5,6-dimethylpyridazine-4-carbothioamide is Cc1nnc(N2CCc3ccc(F)cc32)c(C(N)=S)c1C.
What is the InChIKey of 3-(6-fluoro-2,3-dihydroindol-1-yl)-5,6-dimethylpyridazine-4-carbothioamide?
The InChIKey is CVRBVTFORCOISS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN4S/c1-8-9(2)18-19-15(13(8)14(17)21)20-6-5-10-3-4-11(16)7-12(10)20/h3-4,7H,5-6H2,1-2H3,(H2,17,21).
What are the key properties of 3-(6-fluoro-2,3-dihydroindol-1-yl)-5,6-dimethylpyridazine-4-carbothioamide?
3-(6-fluoro-2,3-dihydroindol-1-yl)-5,6-dimethylpyridazine-4-carbothioamide has a molecular weight of 302.38 g/mol, XLogP of 2.56, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-fluoro-2,3-dihydroindol-1-yl)-5,6-dimethylpyridazine-4-carbothioamide is sourced from PubChem (CID 103495681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).