N-[5-fluoro-2-[(4-fluorophenyl)methoxy]pyrimidin-4-yl]-N-(2-nitrophenyl)thiohydroxylamine

C17H12F2N4O3S — CID 91607744

IUPACN-[5-fluoro-2-[(4-fluorophenyl)methoxy]pyrimidin-4-yl]-N-(2-nitrophenyl)thiohydroxylamine
SMILESO=[N+]([O-])c1ccccc1N(S)c1nc(OCc2ccc(F)cc2)ncc1F
InChIInChI=1S/C17H12F2N4O3S/c18-12-7-5-11(6-8-12)10-26-17-20-9-13(19)16(21-17)22(27)14-3-1-2-4-15(14)23(24)25/h1-9,27H,10H2
InChIKeyPHIJZTDJDNSNIK-UHFFFAOYSA-N
MW390.37 g/mol
LogP4.22
Rot. Bonds6

About N-[5-fluoro-2-[(4-fluorophenyl)methoxy]pyrimidin-4-yl]-N-(2-nitrophenyl)thiohydroxylamine

N-[5-fluoro-2-[(4-fluorophenyl)methoxy]pyrimidin-4-yl]-N-(2-nitrophenyl)thiohydroxylamine (PubChem CID 91607744) has the molecular formula C17H12F2N4O3S and a molecular weight of 390.37 g/mol. Its IUPAC name is N-[5-fluoro-2-[(4-fluorophenyl)methoxy]pyrimidin-4-yl]-N-(2-nitrophenyl)thiohydroxylamine.

Molecular Properties

Compound NameN-[5-fluoro-2-[(4-fluorophenyl)methoxy]pyrimidin-4-yl]-N-(2-nitrophenyl)thiohydroxylamine
PubChem CID91607744
Molecular FormulaC17H12F2N4O3S
Molecular Weight390.37 g/mol
Exact Mass390.06
IUPAC NameN-[5-fluoro-2-[(4-fluorophenyl)methoxy]pyrimidin-4-yl]-N-(2-nitrophenyl)thiohydroxylamine
SMILESO=[N+]([O-])c1ccccc1N(S)c1nc(OCc2ccc(F)cc2)ncc1F
InChIInChI=1S/C17H12F2N4O3S/c18-12-7-5-11(6-8-12)10-26-17-20-9-13(19)16(21-17)22(27)14-3-1-2-4-15(14)23(24)25/h1-9,27H,10H2
InChIKeyPHIJZTDJDNSNIK-UHFFFAOYSA-N
XLogP4.22
TPSA81.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.37
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze N-[5-fluoro-2-[(4-fluorophenyl)methoxy]pyrimidin-4-yl]-N-(2-nitrophenyl)thiohydroxylamine 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-(2-Benzyloxy-5-trifluoromethylpyrimidine-4-yl)aniline
CID 122206380
N-(2-Benzyloxy-5-trifluoromethylpyrimidine-4-yl)-N-methylaniline
CID 122206381
N-(4-fluorophenyl)-2-phenylmethoxy-5-(trifluoromethyl)pyrimidin-4-amine
CID 141709944
2-[4-Fluoro-2-[(4s)-4-phenyl-4,5-dihydrooxazol-2-yl]phenylamino]-5-nitropyridine
CID 162625233
2-[(3,4-difluorophenyl)methoxy]-5-fluoro-N-(2-nitrophenyl)sulfanylpyrimidin-4-amine
CID 57818431
(4-nitrophenyl)methyl N-[5-fluoro-2-[(3-fluorophenyl)methoxy]pyrimidin-4-yl]carbamate
CID 57818517
1-[5-Fluoro-2-[(3-fluorophenyl)methoxy]pyrimidin-4-yl]-3-(2-fluorophenyl)urea
CID 57818603
5-fluoro-2-[(4-methylphenyl)methoxy]-N-(2-nitrophenyl)sulfanylpyrimidin-4-amine
CID 57818605
2-[(3,5-dimethylphenyl)methoxy]-5-fluoro-N-(2-nitrophenyl)sulfanylpyrimidin-4-amine
CID 57818606
1-[5-Fluoro-2-[(4-fluorophenyl)methoxy]pyrimidin-4-yl]-3-phenylurea
CID 57818613
5-fluoro-2-[1-(4-fluorophenyl)ethoxy]-N-(2-nitrophenyl)sulfanylpyrimidin-4-amine
CID 57818636
5-fluoro-N-(2-nitrophenyl)sulfanyl-2-phenylmethoxypyrimidin-4-amine
CID 57818662

Frequently Asked Questions

What is the IUPAC name of N-[5-fluoro-2-[(4-fluorophenyl)methoxy]pyrimidin-4-yl]-N-(2-nitrophenyl)thiohydroxylamine?
The IUPAC name of N-[5-fluoro-2-[(4-fluorophenyl)methoxy]pyrimidin-4-yl]-N-(2-nitrophenyl)thiohydroxylamine (CID 91607744) is N-[5-fluoro-2-[(4-fluorophenyl)methoxy]pyrimidin-4-yl]-N-(2-nitrophenyl)thiohydroxylamine.
What is the SMILES notation for N-[5-fluoro-2-[(4-fluorophenyl)methoxy]pyrimidin-4-yl]-N-(2-nitrophenyl)thiohydroxylamine?
The canonical SMILES for N-[5-fluoro-2-[(4-fluorophenyl)methoxy]pyrimidin-4-yl]-N-(2-nitrophenyl)thiohydroxylamine is O=[N+]([O-])c1ccccc1N(S)c1nc(OCc2ccc(F)cc2)ncc1F.
What is the InChIKey of N-[5-fluoro-2-[(4-fluorophenyl)methoxy]pyrimidin-4-yl]-N-(2-nitrophenyl)thiohydroxylamine?
The InChIKey is PHIJZTDJDNSNIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F2N4O3S/c18-12-7-5-11(6-8-12)10-26-17-20-9-13(19)16(21-17)22(27)14-3-1-2-4-15(14)23(24)25/h1-9,27H,10H2.
What are the key properties of N-[5-fluoro-2-[(4-fluorophenyl)methoxy]pyrimidin-4-yl]-N-(2-nitrophenyl)thiohydroxylamine?
N-[5-fluoro-2-[(4-fluorophenyl)methoxy]pyrimidin-4-yl]-N-(2-nitrophenyl)thiohydroxylamine has a molecular weight of 390.37 g/mol, XLogP of 4.22, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-fluoro-2-[(4-fluorophenyl)methoxy]pyrimidin-4-yl]-N-(2-nitrophenyl)thiohydroxylamine is sourced from PubChem (CID 91607744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).