3-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-fluorobenzohydrazide

C14H15FN4OS — CID 107459124

IUPAC3-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-fluorobenzohydrazide
SMILESCc1cc(C)nc(SCc2cc(C(=O)NN)ccc2F)n1
InChIInChI=1S/C14H15FN4OS/c1-8-5-9(2)18-14(17-8)21-7-11-6-10(13(20)19-16)3-4-12(11)15/h3-6H,7,16H2,1-2H3,(H,19,20)
InChIKeyJKLWGRGKGTZNAS-UHFFFAOYSA-N
MW306.37 g/mol
LogP2.13
Rot. Bonds4

About 3-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-fluorobenzohydrazide

3-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-fluorobenzohydrazide (PubChem CID 107459124) has the molecular formula C14H15FN4OS and a molecular weight of 306.37 g/mol. Its IUPAC name is 3-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-fluorobenzohydrazide.

Molecular Properties

Compound Name3-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-fluorobenzohydrazide
PubChem CID107459124
Molecular FormulaC14H15FN4OS
Molecular Weight306.37 g/mol
Exact Mass306.10
IUPAC Name3-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-fluorobenzohydrazide
SMILESCc1cc(C)nc(SCc2cc(C(=O)NN)ccc2F)n1
InChIInChI=1S/C14H15FN4OS/c1-8-5-9(2)18-14(17-8)21-7-11-6-10(13(20)19-16)3-4-12(11)15/h3-6H,7,16H2,1-2H3,(H,19,20)
InChIKeyJKLWGRGKGTZNAS-UHFFFAOYSA-N
XLogP2.13
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[(6-amino-3-pyridinyl)sulfanylmethyl]-4-fluorobenzohydrazide
CID 107459175
3-[(4-aminophenyl)sulfanylmethyl]-4-fluorobenzohydrazide
CID 107459173
4-fluoro-3-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzohydrazide
CID 107459054
[3-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-fluorophenyl]methanamine
CID 62304801
3-[(2-amino-3-methylphenyl)sulfanylmethyl]-4-fluorobenzohydrazide
CID 107459216
4-fluoro-3-[(2-hydroxyphenyl)sulfanylmethyl]benzohydrazide
CID 107459185
4-fluoro-3-[(6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzohydrazide
CID 107459092
4-chloro-N-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzamide
CID 914061
N-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-fluorobenzamide
CID 664776
3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-4-fluorobenzohydrazide
CID 107458944
4-fluoro-3-(oxetan-3-ylsulfanylmethyl)benzohydrazide
CID 107459218
3-[[ethyl(methyl)amino]methyl]-4-fluorobenzohydrazide
CID 107458406

Frequently Asked Questions

What is the IUPAC name of 3-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-fluorobenzohydrazide?
The IUPAC name of 3-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-fluorobenzohydrazide (CID 107459124) is 3-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-fluorobenzohydrazide.
What is the SMILES notation for 3-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-fluorobenzohydrazide?
The canonical SMILES for 3-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-fluorobenzohydrazide is Cc1cc(C)nc(SCc2cc(C(=O)NN)ccc2F)n1.
What is the InChIKey of 3-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-fluorobenzohydrazide?
The InChIKey is JKLWGRGKGTZNAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN4OS/c1-8-5-9(2)18-14(17-8)21-7-11-6-10(13(20)19-16)3-4-12(11)15/h3-6H,7,16H2,1-2H3,(H,19,20).
What are the key properties of 3-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-fluorobenzohydrazide?
3-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-fluorobenzohydrazide has a molecular weight of 306.37 g/mol, XLogP of 2.13, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-fluorobenzohydrazide is sourced from PubChem (CID 107459124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).