cyclohexylmethyl N-(4-fluorophenyl)-3-trimethylsilylprop-2-ynimidothioate

C19H26FNSSi — CID 58579761

IUPACcyclohexylmethyl N-(4-fluorophenyl)-3-trimethylsilylprop-2-ynimidothioate
SMILESC[Si](C)(C)C#C/C(=N/c1ccc(F)cc1)SCC1CCCCC1
InChIInChI=1S/C19H26FNSSi/c1-23(2,3)14-13-19(21-18-11-9-17(20)10-12-18)22-15-16-7-5-4-6-8-16/h9-12,16H,4-8,15H2,1-3H3/b21-19-
InChIKeySSBICOKWEKNYBY-VZCXRCSSSA-N
MW347.58 g/mol
LogP6.05
Rot. Bonds3

About cyclohexylmethyl N-(4-fluorophenyl)-3-trimethylsilylprop-2-ynimidothioate

cyclohexylmethyl N-(4-fluorophenyl)-3-trimethylsilylprop-2-ynimidothioate (PubChem CID 58579761) has the molecular formula C19H26FNSSi and a molecular weight of 347.58 g/mol. Its IUPAC name is cyclohexylmethyl N-(4-fluorophenyl)-3-trimethylsilylprop-2-ynimidothioate.

Molecular Properties

Compound Namecyclohexylmethyl N-(4-fluorophenyl)-3-trimethylsilylprop-2-ynimidothioate
PubChem CID58579761
Molecular FormulaC19H26FNSSi
Molecular Weight347.58 g/mol
Exact Mass347.15
IUPAC Namecyclohexylmethyl N-(4-fluorophenyl)-3-trimethylsilylprop-2-ynimidothioate
SMILESC[Si](C)(C)C#C/C(=N/c1ccc(F)cc1)SCC1CCCCC1
InChIInChI=1S/C19H26FNSSi/c1-23(2,3)14-13-19(21-18-11-9-17(20)10-12-18)22-15-16-7-5-4-6-8-16/h9-12,16H,4-8,15H2,1-3H3/b21-19-
InChIKeySSBICOKWEKNYBY-VZCXRCSSSA-N
XLogP6.05
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.58
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

cyclohexylmethyl N-(3-fluorophenyl)-3-trimethylsilylprop-2-ynimidothioate
CID 58579764
1-ethyl-2-methylpentyl 3-(4-fluorophenylthio)-N-(phenyl)thioacrylimidate
CID 58579766
1-ethyl-2-methylbutyl 3-(4-fluorophenylthio)-N-(phenyl)thioacrylimidate
CID 58579775
cyclohexylmethyl N-(3-fluorophenyl)prop-2-ynimidothioate
CID 58579779
3-methylhexan-2-yl 3-(4-fluorophenyl)sulfanyl-N-phenylprop-2-enimidothioate
CID 58579790
cyclohexylmethyl N-(4-fluorophenyl)prop-2-ynimidothioate
CID 58579796
3-methylheptan-4-yl 3-(4-fluorophenyl)sulfanyl-N-phenylprop-2-enimidothioate
CID 58579812
cyclohexylmethyl N-(4-fluorophenyl)-3-(trimethylsilyl)thiopropionimidate
CID 68488565
2-methylpropyl 3-[(4-fluorophenyl)methylsulfanyl]-N-(4-methylphenyl)prop-2-enimidothioate
CID 69127866
cyclohexylmethyl N-(4-fluorophenyl)-3-trimethylsilylprop-2-enimidothioate
CID 141231418
Cyclohexylmethyl N-phenylpropynthioimidate
CID 58579757
Cyclopropylmethyl N-phenyl-3-(trimethylsilyl)thiopropynimidate
CID 58579770

Frequently Asked Questions

What is the IUPAC name of cyclohexylmethyl N-(4-fluorophenyl)-3-trimethylsilylprop-2-ynimidothioate?
The IUPAC name of cyclohexylmethyl N-(4-fluorophenyl)-3-trimethylsilylprop-2-ynimidothioate (CID 58579761) is cyclohexylmethyl N-(4-fluorophenyl)-3-trimethylsilylprop-2-ynimidothioate.
What is the SMILES notation for cyclohexylmethyl N-(4-fluorophenyl)-3-trimethylsilylprop-2-ynimidothioate?
The canonical SMILES for cyclohexylmethyl N-(4-fluorophenyl)-3-trimethylsilylprop-2-ynimidothioate is C[Si](C)(C)C#C/C(=N/c1ccc(F)cc1)SCC1CCCCC1.
What is the InChIKey of cyclohexylmethyl N-(4-fluorophenyl)-3-trimethylsilylprop-2-ynimidothioate?
The InChIKey is SSBICOKWEKNYBY-VZCXRCSSSA-N. The full InChI is InChI=1S/C19H26FNSSi/c1-23(2,3)14-13-19(21-18-11-9-17(20)10-12-18)22-15-16-7-5-4-6-8-16/h9-12,16H,4-8,15H2,1-3H3/b21-19-.
What are the key properties of cyclohexylmethyl N-(4-fluorophenyl)-3-trimethylsilylprop-2-ynimidothioate?
cyclohexylmethyl N-(4-fluorophenyl)-3-trimethylsilylprop-2-ynimidothioate has a molecular weight of 347.58 g/mol, XLogP of 6.05, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexylmethyl N-(4-fluorophenyl)-3-trimethylsilylprop-2-ynimidothioate is sourced from PubChem (CID 58579761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).