methyl N-(3-chloro-4-fluorophenyl)-2-nitroethanimidothioate

C9H8ClFN2O2S — CID 123761179

IUPACmethyl N-(3-chloro-4-fluorophenyl)-2-nitroethanimidothioate
SMILESCS/C(C[N+](=O)[O-])=N\c1ccc(F)c(Cl)c1
InChIInChI=1S/C9H8ClFN2O2S/c1-16-9(5-13(14)15)12-6-2-3-8(11)7(10)4-6/h2-4H,5H2,1H3/b12-9-
InChIKeyYFJHGEWNKNMCDB-XFXZXTDPSA-N
MW262.69 g/mol
LogP3.15
Rot. Bonds3

About methyl N-(3-chloro-4-fluorophenyl)-2-nitroethanimidothioate

methyl N-(3-chloro-4-fluorophenyl)-2-nitroethanimidothioate (PubChem CID 123761179) has the molecular formula C9H8ClFN2O2S and a molecular weight of 262.69 g/mol. Its IUPAC name is methyl N-(3-chloro-4-fluorophenyl)-2-nitroethanimidothioate.

Molecular Properties

Compound Namemethyl N-(3-chloro-4-fluorophenyl)-2-nitroethanimidothioate
PubChem CID123761179
Molecular FormulaC9H8ClFN2O2S
Molecular Weight262.69 g/mol
Exact Mass262.00
IUPAC Namemethyl N-(3-chloro-4-fluorophenyl)-2-nitroethanimidothioate
SMILESCS/C(C[N+](=O)[O-])=N\c1ccc(F)c(Cl)c1
InChIInChI=1S/C9H8ClFN2O2S/c1-16-9(5-13(14)15)12-6-2-3-8(11)7(10)4-6/h2-4H,5H2,1H3/b12-9-
InChIKeyYFJHGEWNKNMCDB-XFXZXTDPSA-N
XLogP3.15
TPSA55.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.69
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N'-(3-chloro-4-fluorophenyl)ethanimidamide
CID 169369617
2-chloro-1-fluoro-4-(nitromethyl)benzene
CID 87467608
1-N'-(3-chloro-4-fluorophenyl)-3-N'-methyl-2-methyliminopropanediimidamide
CID 118983766
4-chloro-2-[(3-chloro-4-fluorophenyl)iminomethyl]-6-nitrophenol
CID 135595288
2-[2-(3-chloro-4-fluorophenyl)imino-3-methyl-1,3-thiazol-4-yl]-N-(4-nitrophenyl)acetamide;hydrochloride
CID 22347741
5-chloro-N'-(3-chloro-4-fluorophenyl)-N-hydroxythiophene-2-carboximidamide
CID 166626418
S-[[2-[[N'-(3-chloro-4-fluorophenyl)carbamimidoyl]sulfanylmethyl]phenyl]methyl] carbamothioate;hydrobromide
CID 142560569
N'-(3-chloro-4-fluorophenyl)-N-hydroxy-4-(hydroxymethyl)-1,2,5-oxadiazole-3-carboximidamide
CID 135520680
2-chloro-1-fluoro-4-[(Z)-2-nitroprop-1-enyl]benzene
CID 81165656
2-(3-chloro-4-fluorophenyl)imino-5,5-dimethylhex-3-ene-1,4-diamine
CID 146728761
[2-(2-oxobutyl)phenyl]methyl N'-(3-chloro-4-fluorophenyl)carbamimidothioate;hydrobromide
CID 159573340
2-chloro-N'-(4-fluoro-3-methylphenyl)ethanimidamide
CID 169364929

Frequently Asked Questions

What is the IUPAC name of methyl N-(3-chloro-4-fluorophenyl)-2-nitroethanimidothioate?
The IUPAC name of methyl N-(3-chloro-4-fluorophenyl)-2-nitroethanimidothioate (CID 123761179) is methyl N-(3-chloro-4-fluorophenyl)-2-nitroethanimidothioate.
What is the SMILES notation for methyl N-(3-chloro-4-fluorophenyl)-2-nitroethanimidothioate?
The canonical SMILES for methyl N-(3-chloro-4-fluorophenyl)-2-nitroethanimidothioate is CS/C(C[N+](=O)[O-])=N\c1ccc(F)c(Cl)c1.
What is the InChIKey of methyl N-(3-chloro-4-fluorophenyl)-2-nitroethanimidothioate?
The InChIKey is YFJHGEWNKNMCDB-XFXZXTDPSA-N. The full InChI is InChI=1S/C9H8ClFN2O2S/c1-16-9(5-13(14)15)12-6-2-3-8(11)7(10)4-6/h2-4H,5H2,1H3/b12-9-.
What are the key properties of methyl N-(3-chloro-4-fluorophenyl)-2-nitroethanimidothioate?
methyl N-(3-chloro-4-fluorophenyl)-2-nitroethanimidothioate has a molecular weight of 262.69 g/mol, XLogP of 3.15, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(3-chloro-4-fluorophenyl)-2-nitroethanimidothioate is sourced from PubChem (CID 123761179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).