tert-butyl N-[(4-carbamimidoyl-5-fluorothiophen-2-yl)methyl]carbamate

C11H16FN3O2S — CID 163225479

IUPACtert-butyl N-[(4-carbamimidoyl-5-fluorothiophen-2-yl)methyl]carbamate
SMILES[H]/N=C(\N)c1cc(CNC(=O)OC(C)(C)C)sc1F
InChIInChI=1S/C11H16FN3O2S/c1-11(2,3)17-10(16)15-5-6-4-7(9(13)14)8(12)18-6/h4H,5H2,1-3H3,(H3,13,14)(H,15,16)
InChIKeyROXSMLSSXKISDR-UHFFFAOYSA-N
MW273.33 g/mol
LogP2.20
Rot. Bonds3

About tert-butyl N-[(4-carbamimidoyl-5-fluorothiophen-2-yl)methyl]carbamate

tert-butyl N-[(4-carbamimidoyl-5-fluorothiophen-2-yl)methyl]carbamate (PubChem CID 163225479) has the molecular formula C11H16FN3O2S and a molecular weight of 273.33 g/mol. Its IUPAC name is tert-butyl N-[(4-carbamimidoyl-5-fluorothiophen-2-yl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4-carbamimidoyl-5-fluorothiophen-2-yl)methyl]carbamate
PubChem CID163225479
Molecular FormulaC11H16FN3O2S
Molecular Weight273.33 g/mol
Exact Mass273.09
IUPAC Nametert-butyl N-[(4-carbamimidoyl-5-fluorothiophen-2-yl)methyl]carbamate
SMILES[H]/N=C(\N)c1cc(CNC(=O)OC(C)(C)C)sc1F
InChIInChI=1S/C11H16FN3O2S/c1-11(2,3)17-10(16)15-5-6-4-7(9(13)14)8(12)18-6/h4H,5H2,1-3H3,(H3,13,14)(H,15,16)
InChIKeyROXSMLSSXKISDR-UHFFFAOYSA-N
XLogP2.20
TPSA88.20 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 52.20
H-Bond Donors ≤ 53
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-[(4-carbamimidoyl-5-fluorothiophen-2-yl)methyl]carbamate?
The IUPAC name of tert-butyl N-[(4-carbamimidoyl-5-fluorothiophen-2-yl)methyl]carbamate (CID 163225479) is tert-butyl N-[(4-carbamimidoyl-5-fluorothiophen-2-yl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[(4-carbamimidoyl-5-fluorothiophen-2-yl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[(4-carbamimidoyl-5-fluorothiophen-2-yl)methyl]carbamate is [H]/N=C(\N)c1cc(CNC(=O)OC(C)(C)C)sc1F.
What is the InChIKey of tert-butyl N-[(4-carbamimidoyl-5-fluorothiophen-2-yl)methyl]carbamate?
The InChIKey is ROXSMLSSXKISDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16FN3O2S/c1-11(2,3)17-10(16)15-5-6-4-7(9(13)14)8(12)18-6/h4H,5H2,1-3H3,(H3,13,14)(H,15,16).
What are the key properties of tert-butyl N-[(4-carbamimidoyl-5-fluorothiophen-2-yl)methyl]carbamate?
tert-butyl N-[(4-carbamimidoyl-5-fluorothiophen-2-yl)methyl]carbamate has a molecular weight of 273.33 g/mol, XLogP of 2.20, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4-carbamimidoyl-5-fluorothiophen-2-yl)methyl]carbamate is sourced from PubChem (CID 163225479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).