N-(4-fluoro-3-nitrophenyl)-1,1-dioxothiolan-3-amine

C10H11FN2O4S — CID 60708678

IUPACN-(4-fluoro-3-nitrophenyl)-1,1-dioxothiolan-3-amine
SMILESO=[N+]([O-])c1cc(NC2CCS(=O)(=O)C2)ccc1F
InChIInChI=1S/C10H11FN2O4S/c11-9-2-1-7(5-10(9)13(14)15)12-8-3-4-18(16,17)6-8/h1-2,5,8,12H,3-4,6H2
InChIKeyCKGJRIUEXMSZKG-UHFFFAOYSA-N
MW274.27 g/mol
LogP1.33
Rot. Bonds3

About N-(4-fluoro-3-nitrophenyl)-1,1-dioxothiolan-3-amine

N-(4-fluoro-3-nitrophenyl)-1,1-dioxothiolan-3-amine (PubChem CID 60708678) has the molecular formula C10H11FN2O4S and a molecular weight of 274.27 g/mol. Its IUPAC name is N-(4-fluoro-3-nitrophenyl)-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound NameN-(4-fluoro-3-nitrophenyl)-1,1-dioxothiolan-3-amine
PubChem CID60708678
Molecular FormulaC10H11FN2O4S
Molecular Weight274.27 g/mol
Exact Mass274.04
IUPAC NameN-(4-fluoro-3-nitrophenyl)-1,1-dioxothiolan-3-amine
SMILESO=[N+]([O-])c1cc(NC2CCS(=O)(=O)C2)ccc1F
InChIInChI=1S/C10H11FN2O4S/c11-9-2-1-7(5-10(9)13(14)15)12-8-3-4-18(16,17)6-8/h1-2,5,8,12H,3-4,6H2
InChIKeyCKGJRIUEXMSZKG-UHFFFAOYSA-N
XLogP1.33
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.27
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-(4-fluoro-3-nitrophenyl)-1,1-dioxothiolan-3-amine with MolForge

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

Launch Full Analysis

Related Compounds

N-(4-fluoro-3-nitrophenyl)-1,1-dioxothian-4-amine
CID 43719371
N-(4-bromo-3-nitrophenyl)-1,1-dioxothian-3-amine
CID 79767753
N-(4-fluoro-3-nitrophenyl)thian-4-amine
CID 43719372
N-(4-fluoro-3-nitrophenyl)-1-propan-2-ylpiperidin-4-amine
CID 43719255
1-ethyl-N-(4-fluoro-3-nitrophenyl)piperidin-4-amine
CID 43719257
4-(4-fluoro-3-nitroanilino)piperidine-1-carboxamide
CID 43785719
1,1-dioxo-N-(2,4,5-trifluorophenyl)thiolan-3-amine
CID 55118632
5-[(1,1-dioxothian-3-yl)amino]-2-fluorobenzonitrile
CID 63923237
4-N-(1,1-dioxothiolan-3-yl)-2-fluoro-1-N-methyl-1-N-propan-2-ylbenzene-1,4-diamine
CID 63162631
N-(3-chloro-4-fluorophenyl)-1,1-dioxothian-4-amine
CID 43511704
N-(4-chloro-3-fluorophenyl)-1,1-dioxothian-4-amine
CID 43721635
4-[(1,1-dioxothian-3-yl)amino]-2-fluorophenol
CID 64794825

Frequently Asked Questions

What is the IUPAC name of N-(4-fluoro-3-nitrophenyl)-1,1-dioxothiolan-3-amine?
The IUPAC name of N-(4-fluoro-3-nitrophenyl)-1,1-dioxothiolan-3-amine (CID 60708678) is N-(4-fluoro-3-nitrophenyl)-1,1-dioxothiolan-3-amine.
What is the SMILES notation for N-(4-fluoro-3-nitrophenyl)-1,1-dioxothiolan-3-amine?
The canonical SMILES for N-(4-fluoro-3-nitrophenyl)-1,1-dioxothiolan-3-amine is O=[N+]([O-])c1cc(NC2CCS(=O)(=O)C2)ccc1F.
What is the InChIKey of N-(4-fluoro-3-nitrophenyl)-1,1-dioxothiolan-3-amine?
The InChIKey is CKGJRIUEXMSZKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11FN2O4S/c11-9-2-1-7(5-10(9)13(14)15)12-8-3-4-18(16,17)6-8/h1-2,5,8,12H,3-4,6H2.
What are the key properties of N-(4-fluoro-3-nitrophenyl)-1,1-dioxothiolan-3-amine?
N-(4-fluoro-3-nitrophenyl)-1,1-dioxothiolan-3-amine has a molecular weight of 274.27 g/mol, XLogP of 1.33, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluoro-3-nitrophenyl)-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 60708678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).