tert-butyl (NZ)-N-[amino-[5-(aminomethyl)-2-fluorothiophen-3-yl]methylidene]carbamate

C11H16FN3O2S — CID 163225730

IUPACtert-butyl (NZ)-N-[amino-[5-(aminomethyl)-2-fluorothiophen-3-yl]methylidene]carbamate
SMILESCC(C)(C)OC(=O)/N=C(\N)c1cc(CN)sc1F
InChIInChI=1S/C11H16FN3O2S/c1-11(2,3)17-10(16)15-9(14)7-4-6(5-13)18-8(7)12/h4H,5,13H2,1-3H3,(H2,14,15,16)
InChIKeySZVFCBCOIJVUOV-UHFFFAOYSA-N
MW273.33 g/mol
LogP1.99
Rot. Bonds2

About tert-butyl (NZ)-N-[amino-[5-(aminomethyl)-2-fluorothiophen-3-yl]methylidene]carbamate

tert-butyl (NZ)-N-[amino-[5-(aminomethyl)-2-fluorothiophen-3-yl]methylidene]carbamate (PubChem CID 163225730) has the molecular formula C11H16FN3O2S and a molecular weight of 273.33 g/mol. Its IUPAC name is tert-butyl (NZ)-N-[amino-[5-(aminomethyl)-2-fluorothiophen-3-yl]methylidene]carbamate.

Molecular Properties

Compound Nametert-butyl (NZ)-N-[amino-[5-(aminomethyl)-2-fluorothiophen-3-yl]methylidene]carbamate
PubChem CID163225730
Molecular FormulaC11H16FN3O2S
Molecular Weight273.33 g/mol
Exact Mass273.09
IUPAC Nametert-butyl (NZ)-N-[amino-[5-(aminomethyl)-2-fluorothiophen-3-yl]methylidene]carbamate
SMILESCC(C)(C)OC(=O)/N=C(\N)c1cc(CN)sc1F
InChIInChI=1S/C11H16FN3O2S/c1-11(2,3)17-10(16)15-9(14)7-4-6(5-13)18-8(7)12/h4H,5,13H2,1-3H3,(H2,14,15,16)
InChIKeySZVFCBCOIJVUOV-UHFFFAOYSA-N
XLogP1.99
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 51.99
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 (NZ)-N-[amino-[5-(aminomethyl)-2-fluorothiophen-3-yl]methylidene]carbamate?
The IUPAC name of tert-butyl (NZ)-N-[amino-[5-(aminomethyl)-2-fluorothiophen-3-yl]methylidene]carbamate (CID 163225730) is tert-butyl (NZ)-N-[amino-[5-(aminomethyl)-2-fluorothiophen-3-yl]methylidene]carbamate.
What is the SMILES notation for tert-butyl (NZ)-N-[amino-[5-(aminomethyl)-2-fluorothiophen-3-yl]methylidene]carbamate?
The canonical SMILES for tert-butyl (NZ)-N-[amino-[5-(aminomethyl)-2-fluorothiophen-3-yl]methylidene]carbamate is CC(C)(C)OC(=O)/N=C(\N)c1cc(CN)sc1F.
What is the InChIKey of tert-butyl (NZ)-N-[amino-[5-(aminomethyl)-2-fluorothiophen-3-yl]methylidene]carbamate?
The InChIKey is SZVFCBCOIJVUOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16FN3O2S/c1-11(2,3)17-10(16)15-9(14)7-4-6(5-13)18-8(7)12/h4H,5,13H2,1-3H3,(H2,14,15,16).
What are the key properties of tert-butyl (NZ)-N-[amino-[5-(aminomethyl)-2-fluorothiophen-3-yl]methylidene]carbamate?
tert-butyl (NZ)-N-[amino-[5-(aminomethyl)-2-fluorothiophen-3-yl]methylidene]carbamate has a molecular weight of 273.33 g/mol, XLogP of 1.99, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (NZ)-N-[amino-[5-(aminomethyl)-2-fluorothiophen-3-yl]methylidene]carbamate is sourced from PubChem (CID 163225730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).