[1-(4-bromothiophen-2-yl)-2-phenylethyl]carbamic acid

C13H12BrNO2S — CID 68927675

IUPAC[1-(4-bromothiophen-2-yl)-2-phenylethyl]carbamic acid
SMILESO=C(O)NC(Cc1ccccc1)c1cc(Br)cs1
InChIInChI=1S/C13H12BrNO2S/c14-10-7-12(18-8-10)11(15-13(16)17)6-9-4-2-1-3-5-9/h1-5,7-8,11,15H,6H2,(H,16,17)
InChIKeyWTOWXTUMTZMPIN-UHFFFAOYSA-N
MW326.22 g/mol
LogP4.06
Rot. Bonds4

About [1-(4-bromothiophen-2-yl)-2-phenylethyl]carbamic acid

[1-(4-bromothiophen-2-yl)-2-phenylethyl]carbamic acid (PubChem CID 68927675) has the molecular formula C13H12BrNO2S and a molecular weight of 326.22 g/mol. Its IUPAC name is [1-(4-bromothiophen-2-yl)-2-phenylethyl]carbamic acid.

Molecular Properties

Compound Name[1-(4-bromothiophen-2-yl)-2-phenylethyl]carbamic acid
PubChem CID68927675
Molecular FormulaC13H12BrNO2S
Molecular Weight326.22 g/mol
Exact Mass324.98
IUPAC Name[1-(4-bromothiophen-2-yl)-2-phenylethyl]carbamic acid
SMILESO=C(O)NC(Cc1ccccc1)c1cc(Br)cs1
InChIInChI=1S/C13H12BrNO2S/c14-10-7-12(18-8-10)11(15-13(16)17)6-9-4-2-1-3-5-9/h1-5,7-8,11,15H,6H2,(H,16,17)
InChIKeyWTOWXTUMTZMPIN-UHFFFAOYSA-N
XLogP4.06
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.22
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [1-(4-bromothiophen-2-yl)-2-phenylethyl]carbamic acid?
The IUPAC name of [1-(4-bromothiophen-2-yl)-2-phenylethyl]carbamic acid (CID 68927675) is [1-(4-bromothiophen-2-yl)-2-phenylethyl]carbamic acid.
What is the SMILES notation for [1-(4-bromothiophen-2-yl)-2-phenylethyl]carbamic acid?
The canonical SMILES for [1-(4-bromothiophen-2-yl)-2-phenylethyl]carbamic acid is O=C(O)NC(Cc1ccccc1)c1cc(Br)cs1.
What is the InChIKey of [1-(4-bromothiophen-2-yl)-2-phenylethyl]carbamic acid?
The InChIKey is WTOWXTUMTZMPIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNO2S/c14-10-7-12(18-8-10)11(15-13(16)17)6-9-4-2-1-3-5-9/h1-5,7-8,11,15H,6H2,(H,16,17).
What are the key properties of [1-(4-bromothiophen-2-yl)-2-phenylethyl]carbamic acid?
[1-(4-bromothiophen-2-yl)-2-phenylethyl]carbamic acid has a molecular weight of 326.22 g/mol, XLogP of 4.06, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-bromothiophen-2-yl)-2-phenylethyl]carbamic acid is sourced from PubChem (CID 68927675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).