N-ethyl-N-[(5-fluoro-2-pyrazol-1-ylphenyl)methyl]-1,1-dioxothiolan-3-amine

C16H20FN3O2S — CID 50961085

IUPACN-ethyl-N-[(5-fluoro-2-pyrazol-1-ylphenyl)methyl]-1,1-dioxothiolan-3-amine
SMILESCCN(Cc1cc(F)ccc1-n1cccn1)C1CCS(=O)(=O)C1
InChIInChI=1S/C16H20FN3O2S/c1-2-19(15-6-9-23(21,22)12-15)11-13-10-14(17)4-5-16(13)20-8-3-7-18-20/h3-5,7-8,10,15H,2,6,9,11-12H2,1H3
InChIKeySJLIGCKFAFPWCO-UHFFFAOYSA-N
MW337.42 g/mol
LogP2.02
Rot. Bonds5

About N-ethyl-N-[(5-fluoro-2-pyrazol-1-ylphenyl)methyl]-1,1-dioxothiolan-3-amine

N-ethyl-N-[(5-fluoro-2-pyrazol-1-ylphenyl)methyl]-1,1-dioxothiolan-3-amine (PubChem CID 50961085) has the molecular formula C16H20FN3O2S and a molecular weight of 337.42 g/mol. Its IUPAC name is N-ethyl-N-[(5-fluoro-2-pyrazol-1-ylphenyl)methyl]-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound NameN-ethyl-N-[(5-fluoro-2-pyrazol-1-ylphenyl)methyl]-1,1-dioxothiolan-3-amine
PubChem CID50961085
Molecular FormulaC16H20FN3O2S
Molecular Weight337.42 g/mol
Exact Mass337.13
IUPAC NameN-ethyl-N-[(5-fluoro-2-pyrazol-1-ylphenyl)methyl]-1,1-dioxothiolan-3-amine
SMILESCCN(Cc1cc(F)ccc1-n1cccn1)C1CCS(=O)(=O)C1
InChIInChI=1S/C16H20FN3O2S/c1-2-19(15-6-9-23(21,22)12-15)11-13-10-14(17)4-5-16(13)20-8-3-7-18-20/h3-5,7-8,10,15H,2,6,9,11-12H2,1H3
InChIKeySJLIGCKFAFPWCO-UHFFFAOYSA-N
XLogP2.02
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze N-ethyl-N-[(5-fluoro-2-pyrazol-1-ylphenyl)methyl]-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

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[(5-fluoro-2-pyrazol-1-ylphenyl)methyl]-1,1-dioxothiolan-3-amine?
The IUPAC name of N-ethyl-N-[(5-fluoro-2-pyrazol-1-ylphenyl)methyl]-1,1-dioxothiolan-3-amine (CID 50961085) is N-ethyl-N-[(5-fluoro-2-pyrazol-1-ylphenyl)methyl]-1,1-dioxothiolan-3-amine.
What is the SMILES notation for N-ethyl-N-[(5-fluoro-2-pyrazol-1-ylphenyl)methyl]-1,1-dioxothiolan-3-amine?
The canonical SMILES for N-ethyl-N-[(5-fluoro-2-pyrazol-1-ylphenyl)methyl]-1,1-dioxothiolan-3-amine is CCN(Cc1cc(F)ccc1-n1cccn1)C1CCS(=O)(=O)C1.
What is the InChIKey of N-ethyl-N-[(5-fluoro-2-pyrazol-1-ylphenyl)methyl]-1,1-dioxothiolan-3-amine?
The InChIKey is SJLIGCKFAFPWCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FN3O2S/c1-2-19(15-6-9-23(21,22)12-15)11-13-10-14(17)4-5-16(13)20-8-3-7-18-20/h3-5,7-8,10,15H,2,6,9,11-12H2,1H3.
What are the key properties of N-ethyl-N-[(5-fluoro-2-pyrazol-1-ylphenyl)methyl]-1,1-dioxothiolan-3-amine?
N-ethyl-N-[(5-fluoro-2-pyrazol-1-ylphenyl)methyl]-1,1-dioxothiolan-3-amine has a molecular weight of 337.42 g/mol, XLogP of 2.02, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[(5-fluoro-2-pyrazol-1-ylphenyl)methyl]-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 50961085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).