methyl 2-ethyl-4-fluorobenzenecarboximidothioate

C10H12FNS — CID 142108406

IUPACmethyl 2-ethyl-4-fluorobenzenecarboximidothioate
SMILES[H]/N=C(\SC)c1ccc(F)cc1CC
InChIInChI=1S/C10H12FNS/c1-3-7-6-8(11)4-5-9(7)10(12)13-2/h4-6,12H,3H2,1-2H3/b12-10-
InChIKeyUINQRVLHRZUWAA-BENRWUELSA-N
MW197.28 g/mol
LogP3.08
Rot. Bonds2

About methyl 2-ethyl-4-fluorobenzenecarboximidothioate

methyl 2-ethyl-4-fluorobenzenecarboximidothioate (PubChem CID 142108406) has the molecular formula C10H12FNS and a molecular weight of 197.28 g/mol. Its IUPAC name is methyl 2-ethyl-4-fluorobenzenecarboximidothioate.

Molecular Properties

Compound Namemethyl 2-ethyl-4-fluorobenzenecarboximidothioate
PubChem CID142108406
Molecular FormulaC10H12FNS
Molecular Weight197.28 g/mol
Exact Mass197.07
IUPAC Namemethyl 2-ethyl-4-fluorobenzenecarboximidothioate
SMILES[H]/N=C(\SC)c1ccc(F)cc1CC
InChIInChI=1S/C10H12FNS/c1-3-7-6-8(11)4-5-9(7)10(12)13-2/h4-6,12H,3H2,1-2H3/b12-10-
InChIKeyUINQRVLHRZUWAA-BENRWUELSA-N
XLogP3.08
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.28
LogP ≤ 53.08
H-Bond Donors ≤ 51
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-ethyl-4-fluorobenzoic acid
CID 22101376
N-chloro-2-ethyl-4-fluorobenzamide
CID 170651217
3-bromo-1-(2-ethyl-4-fluorophenyl)propan-1-one
CID 134624566
2-ethyl-1,4-difluorobenzene
CID 23202513
N,N-diethyl-4-fluoro-2-methylbenzenecarboximidamide
CID 81278294
5-fluoro-2-(methylsulfanylmethyl)benzenecarboximidamide
CID 63291251
(2-ethyl-4-fluorophenyl)boronic acid
CID 90206315
2-[(2-ethylphenoxy)methyl]-5-fluorobenzenecarboximidamide
CID 63291072
2-ethyl-4-fluorobenzenethiol
CID 91874071
N,2-diethyl-4-fluoroaniline
CID 23348964
2,4-difluoro-N,N-dipropylbenzenecarboximidamide
CID 141399914
N-[(2-ethyl-5-fluorophenyl)methyl]hydroxylamine
CID 84765578

Frequently Asked Questions

What is the IUPAC name of methyl 2-ethyl-4-fluorobenzenecarboximidothioate?
The IUPAC name of methyl 2-ethyl-4-fluorobenzenecarboximidothioate (CID 142108406) is methyl 2-ethyl-4-fluorobenzenecarboximidothioate.
What is the SMILES notation for methyl 2-ethyl-4-fluorobenzenecarboximidothioate?
The canonical SMILES for methyl 2-ethyl-4-fluorobenzenecarboximidothioate is [H]/N=C(\SC)c1ccc(F)cc1CC.
What is the InChIKey of methyl 2-ethyl-4-fluorobenzenecarboximidothioate?
The InChIKey is UINQRVLHRZUWAA-BENRWUELSA-N. The full InChI is InChI=1S/C10H12FNS/c1-3-7-6-8(11)4-5-9(7)10(12)13-2/h4-6,12H,3H2,1-2H3/b12-10-.
What are the key properties of methyl 2-ethyl-4-fluorobenzenecarboximidothioate?
methyl 2-ethyl-4-fluorobenzenecarboximidothioate has a molecular weight of 197.28 g/mol, XLogP of 3.08, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-ethyl-4-fluorobenzenecarboximidothioate is sourced from PubChem (CID 142108406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).