methyl N-[N-[2-(4-fluorophenyl)ethyl]-C-methylsulfanylcarbonimidoyl]carbamate

C12H15FN2O2S — CID 154710616

IUPACmethyl N-[N-[2-(4-fluorophenyl)ethyl]-C-methylsulfanylcarbonimidoyl]carbamate
SMILESCOC(=O)N/C(=N/CCc1ccc(F)cc1)SC
InChIInChI=1S/C12H15FN2O2S/c1-17-12(16)15-11(18-2)14-8-7-9-3-5-10(13)6-4-9/h3-6H,7-8H2,1-2H3,(H,14,15,16)
InChIKeyCZPIANIBVDRQOR-UHFFFAOYSA-N
MW270.33 g/mol
LogP2.44
Rot. Bonds3

About methyl N-[N-[2-(4-fluorophenyl)ethyl]-C-methylsulfanylcarbonimidoyl]carbamate

methyl N-[N-[2-(4-fluorophenyl)ethyl]-C-methylsulfanylcarbonimidoyl]carbamate (PubChem CID 154710616) has the molecular formula C12H15FN2O2S and a molecular weight of 270.33 g/mol. Its IUPAC name is methyl N-[N-[2-(4-fluorophenyl)ethyl]-C-methylsulfanylcarbonimidoyl]carbamate.

Molecular Properties

Compound Namemethyl N-[N-[2-(4-fluorophenyl)ethyl]-C-methylsulfanylcarbonimidoyl]carbamate
PubChem CID154710616
Molecular FormulaC12H15FN2O2S
Molecular Weight270.33 g/mol
Exact Mass270.08
IUPAC Namemethyl N-[N-[2-(4-fluorophenyl)ethyl]-C-methylsulfanylcarbonimidoyl]carbamate
SMILESCOC(=O)N/C(=N/CCc1ccc(F)cc1)SC
InChIInChI=1S/C12H15FN2O2S/c1-17-12(16)15-11(18-2)14-8-7-9-3-5-10(13)6-4-9/h3-6H,7-8H2,1-2H3,(H,14,15,16)
InChIKeyCZPIANIBVDRQOR-UHFFFAOYSA-N
XLogP2.44
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 N-[N-[2-(4-fluorophenyl)ethyl]-C-methylsulfanylcarbonimidoyl]carbamate?
The IUPAC name of methyl N-[N-[2-(4-fluorophenyl)ethyl]-C-methylsulfanylcarbonimidoyl]carbamate (CID 154710616) is methyl N-[N-[2-(4-fluorophenyl)ethyl]-C-methylsulfanylcarbonimidoyl]carbamate.
What is the SMILES notation for methyl N-[N-[2-(4-fluorophenyl)ethyl]-C-methylsulfanylcarbonimidoyl]carbamate?
The canonical SMILES for methyl N-[N-[2-(4-fluorophenyl)ethyl]-C-methylsulfanylcarbonimidoyl]carbamate is COC(=O)N/C(=N/CCc1ccc(F)cc1)SC.
What is the InChIKey of methyl N-[N-[2-(4-fluorophenyl)ethyl]-C-methylsulfanylcarbonimidoyl]carbamate?
The InChIKey is CZPIANIBVDRQOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O2S/c1-17-12(16)15-11(18-2)14-8-7-9-3-5-10(13)6-4-9/h3-6H,7-8H2,1-2H3,(H,14,15,16).
What are the key properties of methyl N-[N-[2-(4-fluorophenyl)ethyl]-C-methylsulfanylcarbonimidoyl]carbamate?
methyl N-[N-[2-(4-fluorophenyl)ethyl]-C-methylsulfanylcarbonimidoyl]carbamate has a molecular weight of 270.33 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[N-[2-(4-fluorophenyl)ethyl]-C-methylsulfanylcarbonimidoyl]carbamate is sourced from PubChem (CID 154710616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).