tert-butyl N-[[5-[[amino(ethylsulfanyl)methylidene]amino]-2-fluorophenyl]methyl]carbamate

C15H22FN3O2S — CID 22981340

IUPACtert-butyl N-[[5-[[amino(ethylsulfanyl)methylidene]amino]-2-fluorophenyl]methyl]carbamate
SMILESCCS/C(N)=N\c1ccc(F)c(CNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C15H22FN3O2S/c1-5-22-13(17)19-11-6-7-12(16)10(8-11)9-18-14(20)21-15(2,3)4/h6-8H,5,9H2,1-4H3,(H2,17,19)(H,18,20)
InChIKeyPKUOAZDTVUJEDF-UHFFFAOYSA-N
MW327.43 g/mol
LogP3.55
Rot. Bonds4

About tert-butyl N-[[5-[[amino(ethylsulfanyl)methylidene]amino]-2-fluorophenyl]methyl]carbamate

tert-butyl N-[[5-[[amino(ethylsulfanyl)methylidene]amino]-2-fluorophenyl]methyl]carbamate (PubChem CID 22981340) has the molecular formula C15H22FN3O2S and a molecular weight of 327.43 g/mol. Its IUPAC name is tert-butyl N-[[5-[[amino(ethylsulfanyl)methylidene]amino]-2-fluorophenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[5-[[amino(ethylsulfanyl)methylidene]amino]-2-fluorophenyl]methyl]carbamate
PubChem CID22981340
Molecular FormulaC15H22FN3O2S
Molecular Weight327.43 g/mol
Exact Mass327.14
IUPAC Nametert-butyl N-[[5-[[amino(ethylsulfanyl)methylidene]amino]-2-fluorophenyl]methyl]carbamate
SMILESCCS/C(N)=N\c1ccc(F)c(CNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C15H22FN3O2S/c1-5-22-13(17)19-11-6-7-12(16)10(8-11)9-18-14(20)21-15(2,3)4/h6-8H,5,9H2,1-4H3,(H2,17,19)(H,18,20)
InChIKeyPKUOAZDTVUJEDF-UHFFFAOYSA-N
XLogP3.55
TPSA76.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 53.55
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-[[5-[[amino(ethylsulfanyl)methylidene]amino]-2-fluorophenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[5-[[amino(ethylsulfanyl)methylidene]amino]-2-fluorophenyl]methyl]carbamate (CID 22981340) is tert-butyl N-[[5-[[amino(ethylsulfanyl)methylidene]amino]-2-fluorophenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[5-[[amino(ethylsulfanyl)methylidene]amino]-2-fluorophenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[5-[[amino(ethylsulfanyl)methylidene]amino]-2-fluorophenyl]methyl]carbamate is CCS/C(N)=N\c1ccc(F)c(CNC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-[[5-[[amino(ethylsulfanyl)methylidene]amino]-2-fluorophenyl]methyl]carbamate?
The InChIKey is PKUOAZDTVUJEDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22FN3O2S/c1-5-22-13(17)19-11-6-7-12(16)10(8-11)9-18-14(20)21-15(2,3)4/h6-8H,5,9H2,1-4H3,(H2,17,19)(H,18,20).
What are the key properties of tert-butyl N-[[5-[[amino(ethylsulfanyl)methylidene]amino]-2-fluorophenyl]methyl]carbamate?
tert-butyl N-[[5-[[amino(ethylsulfanyl)methylidene]amino]-2-fluorophenyl]methyl]carbamate has a molecular weight of 327.43 g/mol, XLogP of 3.55, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[5-[[amino(ethylsulfanyl)methylidene]amino]-2-fluorophenyl]methyl]carbamate is sourced from PubChem (CID 22981340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).