methyl N-carbamoyl-5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-nitrobenzenecarboximidothioate

C15H10ClF3N4O4S — CID 70440955

IUPACmethyl N-carbamoyl-5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-nitrobenzenecarboximidothioate
SMILESCSC(=NC(N)=O)c1cc(Oc2ncc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H10ClF3N4O4S/c1-28-13(22-14(20)24)9-5-8(2-3-11(9)23(25)26)27-12-10(16)4-7(6-21-12)15(17,18)19/h2-6H,1H3,(H2,20,24)
InChIKeyLKBQSMZHMKRKGE-UHFFFAOYSA-N
MW434.78 g/mol
LogP4.64
Rot. Bonds4

About methyl N-carbamoyl-5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-nitrobenzenecarboximidothioate

methyl N-carbamoyl-5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-nitrobenzenecarboximidothioate (PubChem CID 70440955) has the molecular formula C15H10ClF3N4O4S and a molecular weight of 434.78 g/mol. Its IUPAC name is methyl N-carbamoyl-5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-nitrobenzenecarboximidothioate.

Molecular Properties

Compound Namemethyl N-carbamoyl-5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-nitrobenzenecarboximidothioate
PubChem CID70440955
Molecular FormulaC15H10ClF3N4O4S
Molecular Weight434.78 g/mol
Exact Mass434.01
IUPAC Namemethyl N-carbamoyl-5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-nitrobenzenecarboximidothioate
SMILESCSC(=NC(N)=O)c1cc(Oc2ncc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H10ClF3N4O4S/c1-28-13(22-14(20)24)9-5-8(2-3-11(9)23(25)26)27-12-10(16)4-7(6-21-12)15(17,18)19/h2-6H,1H3,(H2,20,24)
InChIKeyLKBQSMZHMKRKGE-UHFFFAOYSA-N
XLogP4.64
TPSA120.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.78
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

methyl 2-[C-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-nitrophenyl]-N-hydroxycarbonimidoyl]oxyacetate
CID 88622919
methyl N-(ethylcarbamoyl)-2-nitro-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzenecarboximidothioate
CID 70441771
4-amino-1-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-nitrophenyl]-4-diethoxyphosphorylbutan-1-one
CID 88667168
2-[4-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-nitrophenoxy]phenoxy]acetic acid
CID 19932417
2-chloro-5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
CID 176902739
N-(6-amino-5-nitro-2-pyridinyl)-2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanamide
CID 141413628
1-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethanone
CID 2735828
[[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-nitrobenzoyl]amino]methyl-octan-4-yloxyphosphinic acid
CID 88666664
[4-(4-nitrophenoxy)phenyl] 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate
CID 14498577
2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]acetamide
CID 173117551
[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] carbonochloridate
CID 22047691
3-chloro-2-(4-methyl-2-nitrophenoxy)-5-(trifluoromethyl)pyridine
CID 24507947

Frequently Asked Questions

What is the IUPAC name of methyl N-carbamoyl-5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-nitrobenzenecarboximidothioate?
The IUPAC name of methyl N-carbamoyl-5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-nitrobenzenecarboximidothioate (CID 70440955) is methyl N-carbamoyl-5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-nitrobenzenecarboximidothioate.
What is the SMILES notation for methyl N-carbamoyl-5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-nitrobenzenecarboximidothioate?
The canonical SMILES for methyl N-carbamoyl-5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-nitrobenzenecarboximidothioate is CSC(=NC(N)=O)c1cc(Oc2ncc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-].
What is the InChIKey of methyl N-carbamoyl-5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-nitrobenzenecarboximidothioate?
The InChIKey is LKBQSMZHMKRKGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClF3N4O4S/c1-28-13(22-14(20)24)9-5-8(2-3-11(9)23(25)26)27-12-10(16)4-7(6-21-12)15(17,18)19/h2-6H,1H3,(H2,20,24).
What are the key properties of methyl N-carbamoyl-5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-nitrobenzenecarboximidothioate?
methyl N-carbamoyl-5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-nitrobenzenecarboximidothioate has a molecular weight of 434.78 g/mol, XLogP of 4.64, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-carbamoyl-5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-nitrobenzenecarboximidothioate is sourced from PubChem (CID 70440955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).