4-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide

C13H18FN3O3S — CID 43648774

IUPAC4-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide
SMILESCN(Cc1ccc(/C(N)=N/O)cc1F)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H18FN3O3S/c1-17(11-4-5-21(19,20)8-11)7-10-3-2-9(6-12(10)14)13(15)16-18/h2-3,6,11,18H,4-5,7-8H2,1H3,(H2,15,16)
InChIKeyIQIRYOYFAQBCIS-UHFFFAOYSA-N
MW315.37 g/mol
LogP0.54
Rot. Bonds4

About 4-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide

4-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide (PubChem CID 43648774) has the molecular formula C13H18FN3O3S and a molecular weight of 315.37 g/mol. Its IUPAC name is 4-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name4-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide
PubChem CID43648774
Molecular FormulaC13H18FN3O3S
Molecular Weight315.37 g/mol
Exact Mass315.11
IUPAC Name4-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide
SMILESCN(Cc1ccc(/C(N)=N/O)cc1F)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H18FN3O3S/c1-17(11-4-5-21(19,20)8-11)7-10-3-2-9(6-12(10)14)13(15)16-18/h2-3,6,11,18H,4-5,7-8H2,1H3,(H2,15,16)
InChIKeyIQIRYOYFAQBCIS-UHFFFAOYSA-N
XLogP0.54
TPSA95.99 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 ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 4-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide (CID 43648774) is 4-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 4-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 4-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide is CN(Cc1ccc(/C(N)=N/O)cc1F)C1CCS(=O)(=O)C1.
What is the InChIKey of 4-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide?
The InChIKey is IQIRYOYFAQBCIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FN3O3S/c1-17(11-4-5-21(19,20)8-11)7-10-3-2-9(6-12(10)14)13(15)16-18/h2-3,6,11,18H,4-5,7-8H2,1H3,(H2,15,16).
What are the key properties of 4-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide?
4-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide has a molecular weight of 315.37 g/mol, XLogP of 0.54, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 43648774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).