3-[(4-aminophenyl)sulfanylmethyl]-4-fluorobenzohydrazide

C14H14FN3OS — CID 107459173

IUPAC3-[(4-aminophenyl)sulfanylmethyl]-4-fluorobenzohydrazide
SMILESNNC(=O)c1ccc(F)c(CSc2ccc(N)cc2)c1
InChIInChI=1S/C14H14FN3OS/c15-13-6-1-9(14(19)18-17)7-10(13)8-20-12-4-2-11(16)3-5-12/h1-7H,8,16-17H2,(H,18,19)
InChIKeyFGVWCIQSEHBBPV-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.30
Rot. Bonds4

About 3-[(4-aminophenyl)sulfanylmethyl]-4-fluorobenzohydrazide

3-[(4-aminophenyl)sulfanylmethyl]-4-fluorobenzohydrazide (PubChem CID 107459173) has the molecular formula C14H14FN3OS and a molecular weight of 291.35 g/mol. Its IUPAC name is 3-[(4-aminophenyl)sulfanylmethyl]-4-fluorobenzohydrazide.

Molecular Properties

Compound Name3-[(4-aminophenyl)sulfanylmethyl]-4-fluorobenzohydrazide
PubChem CID107459173
Molecular FormulaC14H14FN3OS
Molecular Weight291.35 g/mol
Exact Mass291.08
IUPAC Name3-[(4-aminophenyl)sulfanylmethyl]-4-fluorobenzohydrazide
SMILESNNC(=O)c1ccc(F)c(CSc2ccc(N)cc2)c1
InChIInChI=1S/C14H14FN3OS/c15-13-6-1-9(14(19)18-17)7-10(13)8-20-12-4-2-11(16)3-5-12/h1-7H,8,16-17H2,(H,18,19)
InChIKeyFGVWCIQSEHBBPV-UHFFFAOYSA-N
XLogP2.30
TPSA81.14 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-fluorobenzohydrazide
CID 107459124
4-fluoro-3-[(2-hydroxyphenyl)sulfanylmethyl]benzohydrazide
CID 107459185
3-[(2-amino-3-methylphenyl)sulfanylmethyl]-4-fluorobenzohydrazide
CID 107459216
3-[(4-amino-3-methylphenyl)sulfanylmethyl]-4-fluorobenzoic acid
CID 107452050
4-fluoro-3-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzohydrazide
CID 107459054
4-fluoro-3-[(6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzohydrazide
CID 107459092
4-[(2,5-difluorophenyl)methylsulfanyl]benzoic acid
CID 54948936
4-fluoro-3-(oxetan-3-ylsulfanylmethyl)benzohydrazide
CID 107459218
3-[(4-amino-2-fluorophenyl)sulfanylmethyl]-4-fluorobenzoic acid
CID 107452029
3-[(4-amino-3-chlorophenyl)sulfanylmethyl]-4-fluorobenzoic acid
CID 107452056
3-amino-4-fluorobenzohydrazide;hydrochloride
CID 131133629

Frequently Asked Questions

What is the IUPAC name of 3-[(4-aminophenyl)sulfanylmethyl]-4-fluorobenzohydrazide?
The IUPAC name of 3-[(4-aminophenyl)sulfanylmethyl]-4-fluorobenzohydrazide (CID 107459173) is 3-[(4-aminophenyl)sulfanylmethyl]-4-fluorobenzohydrazide.
What is the SMILES notation for 3-[(4-aminophenyl)sulfanylmethyl]-4-fluorobenzohydrazide?
The canonical SMILES for 3-[(4-aminophenyl)sulfanylmethyl]-4-fluorobenzohydrazide is NNC(=O)c1ccc(F)c(CSc2ccc(N)cc2)c1.
What is the InChIKey of 3-[(4-aminophenyl)sulfanylmethyl]-4-fluorobenzohydrazide?
The InChIKey is FGVWCIQSEHBBPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FN3OS/c15-13-6-1-9(14(19)18-17)7-10(13)8-20-12-4-2-11(16)3-5-12/h1-7H,8,16-17H2,(H,18,19).
What are the key properties of 3-[(4-aminophenyl)sulfanylmethyl]-4-fluorobenzohydrazide?
3-[(4-aminophenyl)sulfanylmethyl]-4-fluorobenzohydrazide has a molecular weight of 291.35 g/mol, XLogP of 2.30, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-aminophenyl)sulfanylmethyl]-4-fluorobenzohydrazide is sourced from PubChem (CID 107459173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).