tert-butyl N-[2-[4-[[amino(ethylsulfanyl)methylidene]amino]-3-fluorophenyl]ethyl]carbamate

C16H24FN3O2S — CID 22981171

IUPACtert-butyl N-[2-[4-[[amino(ethylsulfanyl)methylidene]amino]-3-fluorophenyl]ethyl]carbamate
SMILESCCS/C(N)=N\c1ccc(CCNC(=O)OC(C)(C)C)cc1F
InChIInChI=1S/C16H24FN3O2S/c1-5-23-14(18)20-13-7-6-11(10-12(13)17)8-9-19-15(21)22-16(2,3)4/h6-7,10H,5,8-9H2,1-4H3,(H2,18,20)(H,19,21)
InChIKeyMKFMRNMWLPLZBC-UHFFFAOYSA-N
MW341.45 g/mol
LogP3.59
Rot. Bonds5

About tert-butyl N-[2-[4-[[amino(ethylsulfanyl)methylidene]amino]-3-fluorophenyl]ethyl]carbamate

tert-butyl N-[2-[4-[[amino(ethylsulfanyl)methylidene]amino]-3-fluorophenyl]ethyl]carbamate (PubChem CID 22981171) has the molecular formula C16H24FN3O2S and a molecular weight of 341.45 g/mol. Its IUPAC name is tert-butyl N-[2-[4-[[amino(ethylsulfanyl)methylidene]amino]-3-fluorophenyl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-[[amino(ethylsulfanyl)methylidene]amino]-3-fluorophenyl]ethyl]carbamate
PubChem CID22981171
Molecular FormulaC16H24FN3O2S
Molecular Weight341.45 g/mol
Exact Mass341.16
IUPAC Nametert-butyl N-[2-[4-[[amino(ethylsulfanyl)methylidene]amino]-3-fluorophenyl]ethyl]carbamate
SMILESCCS/C(N)=N\c1ccc(CCNC(=O)OC(C)(C)C)cc1F
InChIInChI=1S/C16H24FN3O2S/c1-5-23-14(18)20-13-7-6-11(10-12(13)17)8-9-19-15(21)22-16(2,3)4/h6-7,10H,5,8-9H2,1-4H3,(H2,18,20)(H,19,21)
InChIKeyMKFMRNMWLPLZBC-UHFFFAOYSA-N
XLogP3.59
TPSA76.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 53.59
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-[2-[4-[[amino(ethylsulfanyl)methylidene]amino]-3-fluorophenyl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[4-[[amino(ethylsulfanyl)methylidene]amino]-3-fluorophenyl]ethyl]carbamate (CID 22981171) is tert-butyl N-[2-[4-[[amino(ethylsulfanyl)methylidene]amino]-3-fluorophenyl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[4-[[amino(ethylsulfanyl)methylidene]amino]-3-fluorophenyl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[4-[[amino(ethylsulfanyl)methylidene]amino]-3-fluorophenyl]ethyl]carbamate is CCS/C(N)=N\c1ccc(CCNC(=O)OC(C)(C)C)cc1F.
What is the InChIKey of tert-butyl N-[2-[4-[[amino(ethylsulfanyl)methylidene]amino]-3-fluorophenyl]ethyl]carbamate?
The InChIKey is MKFMRNMWLPLZBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24FN3O2S/c1-5-23-14(18)20-13-7-6-11(10-12(13)17)8-9-19-15(21)22-16(2,3)4/h6-7,10H,5,8-9H2,1-4H3,(H2,18,20)(H,19,21).
What are the key properties of tert-butyl N-[2-[4-[[amino(ethylsulfanyl)methylidene]amino]-3-fluorophenyl]ethyl]carbamate?
tert-butyl N-[2-[4-[[amino(ethylsulfanyl)methylidene]amino]-3-fluorophenyl]ethyl]carbamate has a molecular weight of 341.45 g/mol, XLogP of 3.59, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-[[amino(ethylsulfanyl)methylidene]amino]-3-fluorophenyl]ethyl]carbamate is sourced from PubChem (CID 22981171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).