tert-butyl N-[[3-[[amino(2-fluoroethylsulfanyl)methylidene]amino]phenyl]methyl]carbamate

C15H22FN3O2S — CID 22981259

IUPACtert-butyl N-[[3-[[amino(2-fluoroethylsulfanyl)methylidene]amino]phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cccc(/N=C(/N)SCCF)c1
InChIInChI=1S/C15H22FN3O2S/c1-15(2,3)21-14(20)18-10-11-5-4-6-12(9-11)19-13(17)22-8-7-16/h4-6,9H,7-8,10H2,1-3H3,(H2,17,19)(H,18,20)
InChIKeyYSLLDQXQCJZDKY-UHFFFAOYSA-N
MW327.43 g/mol
LogP3.36
Rot. Bonds5

About tert-butyl N-[[3-[[amino(2-fluoroethylsulfanyl)methylidene]amino]phenyl]methyl]carbamate

tert-butyl N-[[3-[[amino(2-fluoroethylsulfanyl)methylidene]amino]phenyl]methyl]carbamate (PubChem CID 22981259) has the molecular formula C15H22FN3O2S and a molecular weight of 327.43 g/mol. Its IUPAC name is tert-butyl N-[[3-[[amino(2-fluoroethylsulfanyl)methylidene]amino]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-[[amino(2-fluoroethylsulfanyl)methylidene]amino]phenyl]methyl]carbamate
PubChem CID22981259
Molecular FormulaC15H22FN3O2S
Molecular Weight327.43 g/mol
Exact Mass327.14
IUPAC Nametert-butyl N-[[3-[[amino(2-fluoroethylsulfanyl)methylidene]amino]phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cccc(/N=C(/N)SCCF)c1
InChIInChI=1S/C15H22FN3O2S/c1-15(2,3)21-14(20)18-10-11-5-4-6-12(9-11)19-13(17)22-8-7-16/h4-6,9H,7-8,10H2,1-3H3,(H2,17,19)(H,18,20)
InChIKeyYSLLDQXQCJZDKY-UHFFFAOYSA-N
XLogP3.36
TPSA76.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 53.36
H-Bond Donors ≤ 52
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 tert-butyl N-[[3-[[amino(2-fluoroethylsulfanyl)methylidene]amino]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[3-[[amino(2-fluoroethylsulfanyl)methylidene]amino]phenyl]methyl]carbamate (CID 22981259) is tert-butyl N-[[3-[[amino(2-fluoroethylsulfanyl)methylidene]amino]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[3-[[amino(2-fluoroethylsulfanyl)methylidene]amino]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[3-[[amino(2-fluoroethylsulfanyl)methylidene]amino]phenyl]methyl]carbamate is CC(C)(C)OC(=O)NCc1cccc(/N=C(/N)SCCF)c1.
What is the InChIKey of tert-butyl N-[[3-[[amino(2-fluoroethylsulfanyl)methylidene]amino]phenyl]methyl]carbamate?
The InChIKey is YSLLDQXQCJZDKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22FN3O2S/c1-15(2,3)21-14(20)18-10-11-5-4-6-12(9-11)19-13(17)22-8-7-16/h4-6,9H,7-8,10H2,1-3H3,(H2,17,19)(H,18,20).
What are the key properties of tert-butyl N-[[3-[[amino(2-fluoroethylsulfanyl)methylidene]amino]phenyl]methyl]carbamate?
tert-butyl N-[[3-[[amino(2-fluoroethylsulfanyl)methylidene]amino]phenyl]methyl]carbamate has a molecular weight of 327.43 g/mol, XLogP of 3.36, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-[[amino(2-fluoroethylsulfanyl)methylidene]amino]phenyl]methyl]carbamate is sourced from PubChem (CID 22981259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).