3-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-2-fluorobenzenecarboximidamide

C13H18FN3O2S — CID 107117783

IUPAC3-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-2-fluorobenzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(CN(C)C2CCS(=O)(=O)C2)c1F
InChIInChI=1S/C13H18FN3O2S/c1-17(10-5-6-20(18,19)8-10)7-9-3-2-4-11(12(9)14)13(15)16/h2-4,10H,5-8H2,1H3,(H3,15,16)
InChIKeyYDHPRJXGDQQPBO-UHFFFAOYSA-N
MW299.37 g/mol
LogP0.73
Rot. Bonds4

About 3-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-2-fluorobenzenecarboximidamide

3-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-2-fluorobenzenecarboximidamide (PubChem CID 107117783) has the molecular formula C13H18FN3O2S and a molecular weight of 299.37 g/mol. Its IUPAC name is 3-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-2-fluorobenzenecarboximidamide.

Molecular Properties

Compound Name3-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-2-fluorobenzenecarboximidamide
PubChem CID107117783
Molecular FormulaC13H18FN3O2S
Molecular Weight299.37 g/mol
Exact Mass299.11
IUPAC Name3-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-2-fluorobenzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(CN(C)C2CCS(=O)(=O)C2)c1F
InChIInChI=1S/C13H18FN3O2S/c1-17(10-5-6-20(18,19)8-10)7-9-3-2-4-11(12(9)14)13(15)16/h2-4,10H,5-8H2,1H3,(H3,15,16)
InChIKeyYDHPRJXGDQQPBO-UHFFFAOYSA-N
XLogP0.73
TPSA87.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-2-fluorobenzoic acid
CID 107119372
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]benzenecarboximidamide
CID 55142333
3-[(1,1-dioxothiolan-3-yl)-methylamino]-2-phenylpropanimidamide
CID 64537074
3-[[cyclopentyl(2-hydroxyethyl)amino]methyl]-2-fluorobenzenecarboximidamide
CID 107117850
3-[(dipropylamino)methyl]-2-fluorobenzenecarboximidamide
CID 107117720
3-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-4-fluorobenzenecarbothioamide
CID 43648747
N-[[2-[(cyclopropylamino)methyl]phenyl]methyl]-N-methyl-1,1-dioxothiolan-3-amine
CID 62427777
N-methyl-N-[[2-[2-(methylamino)ethyl]phenyl]methyl]-1,1-dioxothiolan-3-amine
CID 115463785
3-[[2-(dimethylamino)ethyl-propylamino]methyl]-2-fluorobenzenecarboximidamide
CID 107117880
methyl 2-amino-6-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]benzoate
CID 104824404

Frequently Asked Questions

What is the IUPAC name of 3-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-2-fluorobenzenecarboximidamide?
The IUPAC name of 3-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-2-fluorobenzenecarboximidamide (CID 107117783) is 3-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-2-fluorobenzenecarboximidamide.
What is the SMILES notation for 3-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-2-fluorobenzenecarboximidamide?
The canonical SMILES for 3-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-2-fluorobenzenecarboximidamide is [H]/N=C(\N)c1cccc(CN(C)C2CCS(=O)(=O)C2)c1F.
What is the InChIKey of 3-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-2-fluorobenzenecarboximidamide?
The InChIKey is YDHPRJXGDQQPBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FN3O2S/c1-17(10-5-6-20(18,19)8-10)7-9-3-2-4-11(12(9)14)13(15)16/h2-4,10H,5-8H2,1H3,(H3,15,16).
What are the key properties of 3-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-2-fluorobenzenecarboximidamide?
3-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-2-fluorobenzenecarboximidamide has a molecular weight of 299.37 g/mol, XLogP of 0.73, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-2-fluorobenzenecarboximidamide is sourced from PubChem (CID 107117783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).