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

C13H18FN3O2S — CID 43648790

IUPAC4-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-3-fluorobenzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(CN(C)C2CCS(=O)(=O)C2)c(F)c1
InChIInChI=1S/C13H18FN3O2S/c1-17(11-4-5-20(18,19)8-11)7-10-3-2-9(13(15)16)6-12(10)14/h2-3,6,11H,4-5,7-8H2,1H3,(H3,15,16)
InChIKeyDZRNAYFGAZLDMR-UHFFFAOYSA-N
MW299.37 g/mol
LogP0.73
Rot. Bonds4

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

4-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-3-fluorobenzenecarboximidamide (PubChem CID 43648790) has the molecular formula C13H18FN3O2S and a molecular weight of 299.37 g/mol. Its IUPAC name is 4-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-3-fluorobenzenecarboximidamide.

Molecular Properties

Compound Name4-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-3-fluorobenzenecarboximidamide
PubChem CID43648790
Molecular FormulaC13H18FN3O2S
Molecular Weight299.37 g/mol
Exact Mass299.11
IUPAC Name4-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-3-fluorobenzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(CN(C)C2CCS(=O)(=O)C2)c(F)c1
InChIInChI=1S/C13H18FN3O2S/c1-17(11-4-5-20(18,19)8-11)7-10-3-2-9(13(15)16)6-12(10)14/h2-3,6,11H,4-5,7-8H2,1H3,(H3,15,16)
InChIKeyDZRNAYFGAZLDMR-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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Frequently Asked Questions

What is the IUPAC name of 4-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-3-fluorobenzenecarboximidamide?
The IUPAC name of 4-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-3-fluorobenzenecarboximidamide (CID 43648790) is 4-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-3-fluorobenzenecarboximidamide.
What is the SMILES notation for 4-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-3-fluorobenzenecarboximidamide?
The canonical SMILES for 4-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-3-fluorobenzenecarboximidamide is [H]/N=C(\N)c1ccc(CN(C)C2CCS(=O)(=O)C2)c(F)c1.
What is the InChIKey of 4-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-3-fluorobenzenecarboximidamide?
The InChIKey is DZRNAYFGAZLDMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FN3O2S/c1-17(11-4-5-20(18,19)8-11)7-10-3-2-9(13(15)16)6-12(10)14/h2-3,6,11H,4-5,7-8H2,1H3,(H3,15,16).
What are the key properties of 4-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-3-fluorobenzenecarboximidamide?
4-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-3-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 4-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-3-fluorobenzenecarboximidamide is sourced from PubChem (CID 43648790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).