3-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-4-fluorobenzohydrazide

C13H18FN3O3S — CID 107458448

IUPAC3-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-4-fluorobenzohydrazide
SMILESCN(Cc1cc(C(=O)NN)ccc1F)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H18FN3O3S/c1-17(11-4-5-21(19,20)8-11)7-10-6-9(13(18)16-15)2-3-12(10)14/h2-3,6,11H,4-5,7-8,15H2,1H3,(H,16,18)
InChIKeyCBBTXKYDHMCLSP-UHFFFAOYSA-N
MW315.37 g/mol
LogP0.05
Rot. Bonds4

About 3-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-4-fluorobenzohydrazide

3-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-4-fluorobenzohydrazide (PubChem CID 107458448) has the molecular formula C13H18FN3O3S and a molecular weight of 315.37 g/mol. Its IUPAC name is 3-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-4-fluorobenzohydrazide.

Molecular Properties

Compound Name3-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-4-fluorobenzohydrazide
PubChem CID107458448
Molecular FormulaC13H18FN3O3S
Molecular Weight315.37 g/mol
Exact Mass315.11
IUPAC Name3-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-4-fluorobenzohydrazide
SMILESCN(Cc1cc(C(=O)NN)ccc1F)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H18FN3O3S/c1-17(11-4-5-21(19,20)8-11)7-10-6-9(13(18)16-15)2-3-12(10)14/h2-3,6,11H,4-5,7-8,15H2,1H3,(H,16,18)
InChIKeyCBBTXKYDHMCLSP-UHFFFAOYSA-N
XLogP0.05
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 50.05
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-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-4-fluorobenzenecarbothioamide
CID 43648747
4-fluoro-3-[[methyl-(1-methylpiperidin-3-yl)amino]methyl]benzohydrazide
CID 107458463
3-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]furan-2-carbohydrazide
CID 63573141
3-[[ethyl(methyl)amino]methyl]-4-fluorobenzohydrazide
CID 107458406
3-[[cyclopropyl(2-methylpropyl)amino]methyl]-4-fluorobenzohydrazide
CID 107458520
N-[(3-amino-2-fluorophenyl)methyl]-N-methyl-1,1-dioxothiolan-3-amine
CID 107347272
N-[[3-(aminomethyl)-2-fluorophenyl]methyl]-N-methyl-1,1-dioxothiolan-3-amine
CID 107113173
3-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-2-fluorobenzoic acid
CID 107119372
4-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-N'-hydroxy-3-methylbenzenecarboximidamide
CID 114482501
N-[(5-amino-2-methylphenyl)methyl]-N-methyl-1,1-dioxothiolan-3-amine
CID 82134181
4-fluoro-3-[(3-fluoro-N-methylanilino)methyl]benzohydrazide
CID 107458548
3-[[cyclopropylmethyl(propyl)amino]methyl]-4-fluorobenzohydrazide
CID 107458515

Frequently Asked Questions

What is the IUPAC name of 3-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-4-fluorobenzohydrazide?
The IUPAC name of 3-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-4-fluorobenzohydrazide (CID 107458448) is 3-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-4-fluorobenzohydrazide.
What is the SMILES notation for 3-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-4-fluorobenzohydrazide?
The canonical SMILES for 3-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-4-fluorobenzohydrazide is CN(Cc1cc(C(=O)NN)ccc1F)C1CCS(=O)(=O)C1.
What is the InChIKey of 3-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-4-fluorobenzohydrazide?
The InChIKey is CBBTXKYDHMCLSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FN3O3S/c1-17(11-4-5-21(19,20)8-11)7-10-6-9(13(18)16-15)2-3-12(10)14/h2-3,6,11H,4-5,7-8,15H2,1H3,(H,16,18).
What are the key properties of 3-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-4-fluorobenzohydrazide?
3-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-4-fluorobenzohydrazide has a molecular weight of 315.37 g/mol, XLogP of 0.05, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-4-fluorobenzohydrazide is sourced from PubChem (CID 107458448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).