4-fluoro-3-[(6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzohydrazide

C12H11FN4O2S — CID 107459092

IUPAC4-fluoro-3-[(6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzohydrazide
SMILESNNC(=O)c1ccc(F)c(CSc2nccc(=O)[nH]2)c1
InChIInChI=1S/C12H11FN4O2S/c13-9-2-1-7(11(19)17-14)5-8(9)6-20-12-15-4-3-10(18)16-12/h1-5H,6,14H2,(H,17,19)(H,15,16,18)
InChIKeyWEPDMZWASHLOJN-UHFFFAOYSA-N
MW294.31 g/mol
LogP0.80
Rot. Bonds4

About 4-fluoro-3-[(6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzohydrazide

4-fluoro-3-[(6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzohydrazide (PubChem CID 107459092) has the molecular formula C12H11FN4O2S and a molecular weight of 294.31 g/mol. Its IUPAC name is 4-fluoro-3-[(6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzohydrazide.

Molecular Properties

Compound Name4-fluoro-3-[(6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzohydrazide
PubChem CID107459092
Molecular FormulaC12H11FN4O2S
Molecular Weight294.31 g/mol
Exact Mass294.06
IUPAC Name4-fluoro-3-[(6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzohydrazide
SMILESNNC(=O)c1ccc(F)c(CSc2nccc(=O)[nH]2)c1
InChIInChI=1S/C12H11FN4O2S/c13-9-2-1-7(11(19)17-14)5-8(9)6-20-12-15-4-3-10(18)16-12/h1-5H,6,14H2,(H,17,19)(H,15,16,18)
InChIKeyWEPDMZWASHLOJN-UHFFFAOYSA-N
XLogP0.80
TPSA100.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 50.80
H-Bond Donors ≤ 53
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

4-fluoro-3-[(6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid
CID 63098945
3-bromo-4-[(6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzohydrazide
CID 102774932
4-fluoro-3-[(2-hydroxyphenyl)sulfanylmethyl]benzohydrazide
CID 107459185
3-[(6-amino-3-pyridinyl)sulfanylmethyl]-4-fluorobenzohydrazide
CID 107459175
3-[(4-aminophenyl)sulfanylmethyl]-4-fluorobenzohydrazide
CID 107459173
3-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-fluorobenzohydrazide
CID 107459124
2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-1H-pyrimidin-6-one
CID 2798614
4-fluoro-3-(1H-imidazol-2-ylsulfanylmethyl)benzoic acid
CID 107778942
2-fluoro-4-[(6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid
CID 106698582
4-fluoro-3-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzohydrazide
CID 107459054
3-[(2-amino-3-methylphenyl)sulfanylmethyl]-4-fluorobenzohydrazide
CID 107459216
2-[(2-bromo-4-fluorophenyl)methylsulfanyl]-1H-pyrimidin-6-one
CID 60731037

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[(6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzohydrazide?
The IUPAC name of 4-fluoro-3-[(6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzohydrazide (CID 107459092) is 4-fluoro-3-[(6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzohydrazide.
What is the SMILES notation for 4-fluoro-3-[(6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzohydrazide?
The canonical SMILES for 4-fluoro-3-[(6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzohydrazide is NNC(=O)c1ccc(F)c(CSc2nccc(=O)[nH]2)c1.
What is the InChIKey of 4-fluoro-3-[(6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzohydrazide?
The InChIKey is WEPDMZWASHLOJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN4O2S/c13-9-2-1-7(11(19)17-14)5-8(9)6-20-12-15-4-3-10(18)16-12/h1-5H,6,14H2,(H,17,19)(H,15,16,18).
What are the key properties of 4-fluoro-3-[(6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzohydrazide?
4-fluoro-3-[(6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzohydrazide has a molecular weight of 294.31 g/mol, XLogP of 0.80, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[(6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzohydrazide is sourced from PubChem (CID 107459092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).