methyl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-N-(dimethylcarbamothioyl)-2-nitrobenzenecarboximidate

C18H15ClF3N3O4S — CID 88666555

IUPACmethyl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-N-(dimethylcarbamothioyl)-2-nitrobenzenecarboximidate
SMILESCOC(=NC(=S)N(C)C)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H15ClF3N3O4S/c1-24(2)17(30)23-16(28-3)12-9-11(5-6-14(12)25(26)27)29-15-7-4-10(8-13(15)19)18(20,21)22/h4-9H,1-3H3
InChIKeyOWHGSPXQPHLCLI-UHFFFAOYSA-N
MW461.85 g/mol
LogP5.30
Rot. Bonds4

About methyl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-N-(dimethylcarbamothioyl)-2-nitrobenzenecarboximidate

methyl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-N-(dimethylcarbamothioyl)-2-nitrobenzenecarboximidate (PubChem CID 88666555) has the molecular formula C18H15ClF3N3O4S and a molecular weight of 461.85 g/mol. Its IUPAC name is methyl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-N-(dimethylcarbamothioyl)-2-nitrobenzenecarboximidate.

Molecular Properties

Compound Namemethyl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-N-(dimethylcarbamothioyl)-2-nitrobenzenecarboximidate
PubChem CID88666555
Molecular FormulaC18H15ClF3N3O4S
Molecular Weight461.85 g/mol
Exact Mass461.04
IUPAC Namemethyl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-N-(dimethylcarbamothioyl)-2-nitrobenzenecarboximidate
SMILESCOC(=NC(=S)N(C)C)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H15ClF3N3O4S/c1-24(2)17(30)23-16(28-3)12-9-11(5-6-14(12)25(26)27)29-15-7-4-10(8-13(15)19)18(20,21)22/h4-9H,1-3H3
InChIKeyOWHGSPXQPHLCLI-UHFFFAOYSA-N
XLogP5.30
TPSA77.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.85
LogP ≤ 55.30
H-Bond Donors ≤ 50
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

methyl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitro-N-propanoylbenzenecarboximidate
CID 15592972
methyl N-butanoyl-5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzenecarboximidate
CID 154173821
2-chloro-1-(4-nitro-3-prop-1-en-2-ylphenoxy)-4-(trifluoromethyl)benzene
CID 14255807
methyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]-2-oxoacetate
CID 13320757
4-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]-2-hydroxyimino-N,N-dimethyl-4-oxobutanamide
CID 173430012
5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzenecarbothioamide;hydrochloride
CID 134122420
5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid;N-methylmethanamine
CID 12960256
N-[1-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]-2-methoxyethylidene]hydroxylamine
CID 173070868
methyl N-(methylcarbamoyl)-2-nitro-5-[2-nitro-4-(trifluoromethyl)phenoxy]benzenecarboximidate
CID 88666154
potassium 1-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]-2-methoxyethanone
CID 70354724
2-[[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoyl]-methylamino]acetic acid
CID 70506068
5-[2-chloro-4-(trifluoromethyl)phenoxy]-N-hydroxy-N'-methylsulfonyl-2-nitrobenzenecarboximidamide
CID 154043596

Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-N-(dimethylcarbamothioyl)-2-nitrobenzenecarboximidate?
The IUPAC name of methyl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-N-(dimethylcarbamothioyl)-2-nitrobenzenecarboximidate (CID 88666555) is methyl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-N-(dimethylcarbamothioyl)-2-nitrobenzenecarboximidate.
What is the SMILES notation for methyl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-N-(dimethylcarbamothioyl)-2-nitrobenzenecarboximidate?
The canonical SMILES for methyl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-N-(dimethylcarbamothioyl)-2-nitrobenzenecarboximidate is COC(=NC(=S)N(C)C)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-].
What is the InChIKey of methyl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-N-(dimethylcarbamothioyl)-2-nitrobenzenecarboximidate?
The InChIKey is OWHGSPXQPHLCLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClF3N3O4S/c1-24(2)17(30)23-16(28-3)12-9-11(5-6-14(12)25(26)27)29-15-7-4-10(8-13(15)19)18(20,21)22/h4-9H,1-3H3.
What are the key properties of methyl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-N-(dimethylcarbamothioyl)-2-nitrobenzenecarboximidate?
methyl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-N-(dimethylcarbamothioyl)-2-nitrobenzenecarboximidate has a molecular weight of 461.85 g/mol, XLogP of 5.30, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-N-(dimethylcarbamothioyl)-2-nitrobenzenecarboximidate is sourced from PubChem (CID 88666555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).