methyl 2-chloro-5-fluoro-N,4-dimethylbenzenecarboximidothioate

C10H11ClFNS — CID 116828073

IUPACmethyl 2-chloro-5-fluoro-N,4-dimethylbenzenecarboximidothioate
SMILESC/N=C(\SC)c1cc(F)c(C)cc1Cl
InChIInChI=1S/C10H11ClFNS/c1-6-4-8(11)7(5-9(6)12)10(13-2)14-3/h4-5H,1-3H3/b13-10-
InChIKeyGIIVXAADCXTBEI-RAXLEYEMSA-N
MW231.72 g/mol
LogP3.53
Rot. Bonds1

About methyl 2-chloro-5-fluoro-N,4-dimethylbenzenecarboximidothioate

methyl 2-chloro-5-fluoro-N,4-dimethylbenzenecarboximidothioate (PubChem CID 116828073) has the molecular formula C10H11ClFNS and a molecular weight of 231.72 g/mol. Its IUPAC name is methyl 2-chloro-5-fluoro-N,4-dimethylbenzenecarboximidothioate.

Molecular Properties

Compound Namemethyl 2-chloro-5-fluoro-N,4-dimethylbenzenecarboximidothioate
PubChem CID116828073
Molecular FormulaC10H11ClFNS
Molecular Weight231.72 g/mol
Exact Mass231.03
IUPAC Namemethyl 2-chloro-5-fluoro-N,4-dimethylbenzenecarboximidothioate
SMILESC/N=C(\SC)c1cc(F)c(C)cc1Cl
InChIInChI=1S/C10H11ClFNS/c1-6-4-8(11)7(5-9(6)12)10(13-2)14-3/h4-5H,1-3H3/b13-10-
InChIKeyGIIVXAADCXTBEI-RAXLEYEMSA-N
XLogP3.53
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.72
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-5-fluoro-N,4-dimethylbenzenecarboximidothioate?
The IUPAC name of methyl 2-chloro-5-fluoro-N,4-dimethylbenzenecarboximidothioate (CID 116828073) is methyl 2-chloro-5-fluoro-N,4-dimethylbenzenecarboximidothioate.
What is the SMILES notation for methyl 2-chloro-5-fluoro-N,4-dimethylbenzenecarboximidothioate?
The canonical SMILES for methyl 2-chloro-5-fluoro-N,4-dimethylbenzenecarboximidothioate is C/N=C(\SC)c1cc(F)c(C)cc1Cl.
What is the InChIKey of methyl 2-chloro-5-fluoro-N,4-dimethylbenzenecarboximidothioate?
The InChIKey is GIIVXAADCXTBEI-RAXLEYEMSA-N. The full InChI is InChI=1S/C10H11ClFNS/c1-6-4-8(11)7(5-9(6)12)10(13-2)14-3/h4-5H,1-3H3/b13-10-.
What are the key properties of methyl 2-chloro-5-fluoro-N,4-dimethylbenzenecarboximidothioate?
methyl 2-chloro-5-fluoro-N,4-dimethylbenzenecarboximidothioate has a molecular weight of 231.72 g/mol, XLogP of 3.53, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-5-fluoro-N,4-dimethylbenzenecarboximidothioate is sourced from PubChem (CID 116828073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).