[1-(3-fluoro-4-methylphenyl)-2-methylprop-1-enyl] N-methylethanimidothioate

C14H18FNS — CID 91391433

IUPAC[1-(3-fluoro-4-methylphenyl)-2-methylprop-1-enyl] N-methylethanimidothioate
SMILESC/N=C(\C)SC(=C(C)C)c1ccc(C)c(F)c1
InChIInChI=1S/C14H18FNS/c1-9(2)14(17-11(4)16-5)12-7-6-10(3)13(15)8-12/h6-8H,1-5H3/b16-11+
InChIKeyFJSBCNVGMSYTAV-LFIBNONCSA-N
MW251.37 g/mol
LogP4.67
Rot. Bonds2

About [1-(3-fluoro-4-methylphenyl)-2-methylprop-1-enyl] N-methylethanimidothioate

[1-(3-fluoro-4-methylphenyl)-2-methylprop-1-enyl] N-methylethanimidothioate (PubChem CID 91391433) has the molecular formula C14H18FNS and a molecular weight of 251.37 g/mol. Its IUPAC name is [1-(3-fluoro-4-methylphenyl)-2-methylprop-1-enyl] N-methylethanimidothioate.

Molecular Properties

Compound Name[1-(3-fluoro-4-methylphenyl)-2-methylprop-1-enyl] N-methylethanimidothioate
PubChem CID91391433
Molecular FormulaC14H18FNS
Molecular Weight251.37 g/mol
Exact Mass251.11
IUPAC Name[1-(3-fluoro-4-methylphenyl)-2-methylprop-1-enyl] N-methylethanimidothioate
SMILESC/N=C(\C)SC(=C(C)C)c1ccc(C)c(F)c1
InChIInChI=1S/C14H18FNS/c1-9(2)14(17-11(4)16-5)12-7-6-10(3)13(15)8-12/h6-8H,1-5H3/b16-11+
InChIKeyFJSBCNVGMSYTAV-LFIBNONCSA-N
XLogP4.67
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.37
LogP ≤ 54.67
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

Thiazole, 4,5-dihydro-2-(4-methylphenyl)-
CID 202678
Thiazole, 4,5-dihydro-2-(4-fluorophenyl)-
CID 3024538
4H-1,3-Thiazine, 5,6-dihydro-4,4-dimethyl-2-(2-phenylethenyl)-
CID 6078562
Benzenecarboximidothioic acid, N-methyl-, methyl ester
CID 521011
2-[2-(4-Fluorophenyl)ethyl]-4,5-dihydro-1,3-thiazole
CID 101184938
2-[(3,5-Difluorophenyl)methyl]-4,5-dihydro-1,3-thiazole
CID 54193914
ethenyl N-methyl-4-(trifluoromethyl)benzenecarboximidothioate
CID 68273327
N-[(Z)-1-(4-fluorophenyl)-1-methylsulfanylprop-1-en-2-yl]methanimine
CID 70270787
5-(3-Fluorophenyl)-2-methyl-4,5-dihydro-1,3-thiazole
CID 70299629
(4R)-5-(2,3-difluoro-4-methylphenyl)-2,4-dimethyl-4,5-dihydro-1,3-thiazole
CID 70299758
5-(3-Fluoro-4-methylphenyl)-2,4-dimethyl-4,5-dihydro-1,3-thiazole
CID 70833781
1-[3-(trifluoromethyl)phenyl]ethenyl N-methylethanimidothioate
CID 89028564

Frequently Asked Questions

What is the IUPAC name of [1-(3-fluoro-4-methylphenyl)-2-methylprop-1-enyl] N-methylethanimidothioate?
The IUPAC name of [1-(3-fluoro-4-methylphenyl)-2-methylprop-1-enyl] N-methylethanimidothioate (CID 91391433) is [1-(3-fluoro-4-methylphenyl)-2-methylprop-1-enyl] N-methylethanimidothioate.
What is the SMILES notation for [1-(3-fluoro-4-methylphenyl)-2-methylprop-1-enyl] N-methylethanimidothioate?
The canonical SMILES for [1-(3-fluoro-4-methylphenyl)-2-methylprop-1-enyl] N-methylethanimidothioate is C/N=C(\C)SC(=C(C)C)c1ccc(C)c(F)c1.
What is the InChIKey of [1-(3-fluoro-4-methylphenyl)-2-methylprop-1-enyl] N-methylethanimidothioate?
The InChIKey is FJSBCNVGMSYTAV-LFIBNONCSA-N. The full InChI is InChI=1S/C14H18FNS/c1-9(2)14(17-11(4)16-5)12-7-6-10(3)13(15)8-12/h6-8H,1-5H3/b16-11+.
What are the key properties of [1-(3-fluoro-4-methylphenyl)-2-methylprop-1-enyl] N-methylethanimidothioate?
[1-(3-fluoro-4-methylphenyl)-2-methylprop-1-enyl] N-methylethanimidothioate has a molecular weight of 251.37 g/mol, XLogP of 4.67, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-fluoro-4-methylphenyl)-2-methylprop-1-enyl] N-methylethanimidothioate is sourced from PubChem (CID 91391433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).