tert-butyl N-[2-(thiophen-3-ylmethylamino)phenyl]carbamate

C16H20N2O2S — CID 100710226

IUPACtert-butyl N-[2-(thiophen-3-ylmethylamino)phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccccc1NCc1ccsc1
InChIInChI=1S/C16H20N2O2S/c1-16(2,3)20-15(19)18-14-7-5-4-6-13(14)17-10-12-8-9-21-11-12/h4-9,11,17H,10H2,1-3H3,(H,18,19)
InChIKeyHMZOTZZHEAATGJ-UHFFFAOYSA-N
MW304.41 g/mol
LogP4.71
Rot. Bonds4

About tert-butyl N-[2-(thiophen-3-ylmethylamino)phenyl]carbamate

tert-butyl N-[2-(thiophen-3-ylmethylamino)phenyl]carbamate (PubChem CID 100710226) has the molecular formula C16H20N2O2S and a molecular weight of 304.41 g/mol. Its IUPAC name is tert-butyl N-[2-(thiophen-3-ylmethylamino)phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(thiophen-3-ylmethylamino)phenyl]carbamate
PubChem CID100710226
Molecular FormulaC16H20N2O2S
Molecular Weight304.41 g/mol
Exact Mass304.12
IUPAC Nametert-butyl N-[2-(thiophen-3-ylmethylamino)phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccccc1NCc1ccsc1
InChIInChI=1S/C16H20N2O2S/c1-16(2,3)20-15(19)18-14-7-5-4-6-13(14)17-10-12-8-9-21-11-12/h4-9,11,17H,10H2,1-3H3,(H,18,19)
InChIKeyHMZOTZZHEAATGJ-UHFFFAOYSA-N
XLogP4.71
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.41
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(thiophen-3-ylmethylamino)phenyl]carbamate?
The IUPAC name of tert-butyl N-[2-(thiophen-3-ylmethylamino)phenyl]carbamate (CID 100710226) is tert-butyl N-[2-(thiophen-3-ylmethylamino)phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(thiophen-3-ylmethylamino)phenyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(thiophen-3-ylmethylamino)phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccccc1NCc1ccsc1.
What is the InChIKey of tert-butyl N-[2-(thiophen-3-ylmethylamino)phenyl]carbamate?
The InChIKey is HMZOTZZHEAATGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2S/c1-16(2,3)20-15(19)18-14-7-5-4-6-13(14)17-10-12-8-9-21-11-12/h4-9,11,17H,10H2,1-3H3,(H,18,19).
What are the key properties of tert-butyl N-[2-(thiophen-3-ylmethylamino)phenyl]carbamate?
tert-butyl N-[2-(thiophen-3-ylmethylamino)phenyl]carbamate has a molecular weight of 304.41 g/mol, XLogP of 4.71, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(thiophen-3-ylmethylamino)phenyl]carbamate is sourced from PubChem (CID 100710226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).