tert-butyl N-[[3-fluoro-4-[(Z)-2-(methylideneamino)-1-methylsulfanylprop-1-enyl]phenyl]methyl]carbamate

C17H23FN2O2S — CID 170575695

IUPACtert-butyl N-[[3-fluoro-4-[(Z)-2-(methylideneamino)-1-methylsulfanylprop-1-enyl]phenyl]methyl]carbamate
SMILESC=N/C(C)=C(\SC)c1ccc(CNC(=O)OC(C)(C)C)cc1F
InChIInChI=1S/C17H23FN2O2S/c1-11(19-5)15(23-6)13-8-7-12(9-14(13)18)10-20-16(21)22-17(2,3)4/h7-9H,5,10H2,1-4,6H3,(H,20,21)/b15-11-
InChIKeyHUUARYFPDUMMBQ-PTNGSMBKSA-N
MW338.45 g/mol
LogP4.60
Rot. Bonds5

About tert-butyl N-[[3-fluoro-4-[(Z)-2-(methylideneamino)-1-methylsulfanylprop-1-enyl]phenyl]methyl]carbamate

tert-butyl N-[[3-fluoro-4-[(Z)-2-(methylideneamino)-1-methylsulfanylprop-1-enyl]phenyl]methyl]carbamate (PubChem CID 170575695) has the molecular formula C17H23FN2O2S and a molecular weight of 338.45 g/mol. Its IUPAC name is tert-butyl N-[[3-fluoro-4-[(Z)-2-(methylideneamino)-1-methylsulfanylprop-1-enyl]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-fluoro-4-[(Z)-2-(methylideneamino)-1-methylsulfanylprop-1-enyl]phenyl]methyl]carbamate
PubChem CID170575695
Molecular FormulaC17H23FN2O2S
Molecular Weight338.45 g/mol
Exact Mass338.15
IUPAC Nametert-butyl N-[[3-fluoro-4-[(Z)-2-(methylideneamino)-1-methylsulfanylprop-1-enyl]phenyl]methyl]carbamate
SMILESC=N/C(C)=C(\SC)c1ccc(CNC(=O)OC(C)(C)C)cc1F
InChIInChI=1S/C17H23FN2O2S/c1-11(19-5)15(23-6)13-8-7-12(9-14(13)18)10-20-16(21)22-17(2,3)4/h7-9H,5,10H2,1-4,6H3,(H,20,21)/b15-11-
InChIKeyHUUARYFPDUMMBQ-PTNGSMBKSA-N
XLogP4.60
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-fluoro-4-[(Z)-2-(methylideneamino)-1-methylsulfanylprop-1-enyl]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[3-fluoro-4-[(Z)-2-(methylideneamino)-1-methylsulfanylprop-1-enyl]phenyl]methyl]carbamate (CID 170575695) is tert-butyl N-[[3-fluoro-4-[(Z)-2-(methylideneamino)-1-methylsulfanylprop-1-enyl]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[3-fluoro-4-[(Z)-2-(methylideneamino)-1-methylsulfanylprop-1-enyl]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[3-fluoro-4-[(Z)-2-(methylideneamino)-1-methylsulfanylprop-1-enyl]phenyl]methyl]carbamate is C=N/C(C)=C(\SC)c1ccc(CNC(=O)OC(C)(C)C)cc1F.
What is the InChIKey of tert-butyl N-[[3-fluoro-4-[(Z)-2-(methylideneamino)-1-methylsulfanylprop-1-enyl]phenyl]methyl]carbamate?
The InChIKey is HUUARYFPDUMMBQ-PTNGSMBKSA-N. The full InChI is InChI=1S/C17H23FN2O2S/c1-11(19-5)15(23-6)13-8-7-12(9-14(13)18)10-20-16(21)22-17(2,3)4/h7-9H,5,10H2,1-4,6H3,(H,20,21)/b15-11-.
What are the key properties of tert-butyl N-[[3-fluoro-4-[(Z)-2-(methylideneamino)-1-methylsulfanylprop-1-enyl]phenyl]methyl]carbamate?
tert-butyl N-[[3-fluoro-4-[(Z)-2-(methylideneamino)-1-methylsulfanylprop-1-enyl]phenyl]methyl]carbamate has a molecular weight of 338.45 g/mol, XLogP of 4.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-fluoro-4-[(Z)-2-(methylideneamino)-1-methylsulfanylprop-1-enyl]phenyl]methyl]carbamate is sourced from PubChem (CID 170575695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).