methyl 3-chloro-4-fluoro-N-methylbenzenecarboximidothioate

C9H9ClFNS — CID 116828024

IUPACmethyl 3-chloro-4-fluoro-N-methylbenzenecarboximidothioate
SMILESC/N=C(\SC)c1ccc(F)c(Cl)c1
InChIInChI=1S/C9H9ClFNS/c1-12-9(13-2)6-3-4-8(11)7(10)5-6/h3-5H,1-2H3/b12-9-
InChIKeyMKWUGVJZDTUJTP-XFXZXTDPSA-N
MW217.70 g/mol
LogP3.22
Rot. Bonds1

About methyl 3-chloro-4-fluoro-N-methylbenzenecarboximidothioate

methyl 3-chloro-4-fluoro-N-methylbenzenecarboximidothioate (PubChem CID 116828024) has the molecular formula C9H9ClFNS and a molecular weight of 217.70 g/mol. Its IUPAC name is methyl 3-chloro-4-fluoro-N-methylbenzenecarboximidothioate.

Molecular Properties

Compound Namemethyl 3-chloro-4-fluoro-N-methylbenzenecarboximidothioate
PubChem CID116828024
Molecular FormulaC9H9ClFNS
Molecular Weight217.70 g/mol
Exact Mass217.01
IUPAC Namemethyl 3-chloro-4-fluoro-N-methylbenzenecarboximidothioate
SMILESC/N=C(\SC)c1ccc(F)c(Cl)c1
InChIInChI=1S/C9H9ClFNS/c1-12-9(13-2)6-3-4-8(11)7(10)5-6/h3-5H,1-2H3/b12-9-
InChIKeyMKWUGVJZDTUJTP-XFXZXTDPSA-N
XLogP3.22
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.70
LogP ≤ 53.22
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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Related Compounds

2-(4-Chlorophenyl)-4,5-dihydrothiazole
CID 202677
Thiazole, 4,5-dihydro-2-(2-chlorophenyl)-
CID 206352
6H-1,3,5-Oxathiazine, 4-(4-chlorophenyl)-
CID 204086
Thiazole, 4,5-dihydro-2-(3-chlorophenyl)-
CID 206353
Thiazole, 4,5-dihydro-2-(3,5-dichlorophenyl)-
CID 3024543
Thiazolium, 4,5-dihydro-2-(4-chlorophenyl)-3-methyl-, iodide
CID 13425515
2-(3-Chlorophenyl)-3-methyl-4,5-dihydro-1,3-thiazol-3-ium iodide
CID 13425525
Methyl 2-chloro-6-fluorobenzthioimidate
CID 11171711
[(2-Chloro-6-fluorophenyl)-methylsulfanylmethylidene]azanium
CID 20672230
[1-(3-chloro-2-fluoro-phenyl)-meth-(E)-ylidene]-methyl-amine
CID 58222889
methyl 3-chloro-4-fluoro-N-(trimethylsilylmethyl)benzenecarboximidothioate
CID 71014894
N-(tert-butyl)-N-[(1E)-(5-chloro-2-fluorophenyl)methylene]amine
CID 89443984

Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-4-fluoro-N-methylbenzenecarboximidothioate?
The IUPAC name of methyl 3-chloro-4-fluoro-N-methylbenzenecarboximidothioate (CID 116828024) is methyl 3-chloro-4-fluoro-N-methylbenzenecarboximidothioate.
What is the SMILES notation for methyl 3-chloro-4-fluoro-N-methylbenzenecarboximidothioate?
The canonical SMILES for methyl 3-chloro-4-fluoro-N-methylbenzenecarboximidothioate is C/N=C(\SC)c1ccc(F)c(Cl)c1.
What is the InChIKey of methyl 3-chloro-4-fluoro-N-methylbenzenecarboximidothioate?
The InChIKey is MKWUGVJZDTUJTP-XFXZXTDPSA-N. The full InChI is InChI=1S/C9H9ClFNS/c1-12-9(13-2)6-3-4-8(11)7(10)5-6/h3-5H,1-2H3/b12-9-.
What are the key properties of methyl 3-chloro-4-fluoro-N-methylbenzenecarboximidothioate?
methyl 3-chloro-4-fluoro-N-methylbenzenecarboximidothioate has a molecular weight of 217.70 g/mol, XLogP of 3.22, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-4-fluoro-N-methylbenzenecarboximidothioate is sourced from PubChem (CID 116828024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).