1-[2-(5-bromothiophen-2-yl)ethyl]-3-(2-cyclopropyl-1-hydroxypropan-2-yl)urea

C13H19BrN2O2S — CID 75381494

IUPAC1-[2-(5-bromothiophen-2-yl)ethyl]-3-(2-cyclopropyl-1-hydroxypropan-2-yl)urea
SMILESCC(CO)(NC(=O)NCCc1ccc(Br)s1)C1CC1
InChIInChI=1S/C13H19BrN2O2S/c1-13(8-17,9-2-3-9)16-12(18)15-7-6-10-4-5-11(14)19-10/h4-5,9,17H,2-3,6-8H2,1H3,(H2,15,16,18)
InChIKeyRGDDGTBRXAQEQY-UHFFFAOYSA-N
MW347.28 g/mol
LogP2.51
Rot. Bonds6

About 1-[2-(5-bromothiophen-2-yl)ethyl]-3-(2-cyclopropyl-1-hydroxypropan-2-yl)urea

1-[2-(5-bromothiophen-2-yl)ethyl]-3-(2-cyclopropyl-1-hydroxypropan-2-yl)urea (PubChem CID 75381494) has the molecular formula C13H19BrN2O2S and a molecular weight of 347.28 g/mol. Its IUPAC name is 1-[2-(5-bromothiophen-2-yl)ethyl]-3-(2-cyclopropyl-1-hydroxypropan-2-yl)urea.

Molecular Properties

Compound Name1-[2-(5-bromothiophen-2-yl)ethyl]-3-(2-cyclopropyl-1-hydroxypropan-2-yl)urea
PubChem CID75381494
Molecular FormulaC13H19BrN2O2S
Molecular Weight347.28 g/mol
Exact Mass346.04
IUPAC Name1-[2-(5-bromothiophen-2-yl)ethyl]-3-(2-cyclopropyl-1-hydroxypropan-2-yl)urea
SMILESCC(CO)(NC(=O)NCCc1ccc(Br)s1)C1CC1
InChIInChI=1S/C13H19BrN2O2S/c1-13(8-17,9-2-3-9)16-12(18)15-7-6-10-4-5-11(14)19-10/h4-5,9,17H,2-3,6-8H2,1H3,(H2,15,16,18)
InChIKeyRGDDGTBRXAQEQY-UHFFFAOYSA-N
XLogP2.51
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.28
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-bromothiophen-2-yl)ethyl]-3-(2-cyclopropyl-1-hydroxypropan-2-yl)urea?
The IUPAC name of 1-[2-(5-bromothiophen-2-yl)ethyl]-3-(2-cyclopropyl-1-hydroxypropan-2-yl)urea (CID 75381494) is 1-[2-(5-bromothiophen-2-yl)ethyl]-3-(2-cyclopropyl-1-hydroxypropan-2-yl)urea.
What is the SMILES notation for 1-[2-(5-bromothiophen-2-yl)ethyl]-3-(2-cyclopropyl-1-hydroxypropan-2-yl)urea?
The canonical SMILES for 1-[2-(5-bromothiophen-2-yl)ethyl]-3-(2-cyclopropyl-1-hydroxypropan-2-yl)urea is CC(CO)(NC(=O)NCCc1ccc(Br)s1)C1CC1.
What is the InChIKey of 1-[2-(5-bromothiophen-2-yl)ethyl]-3-(2-cyclopropyl-1-hydroxypropan-2-yl)urea?
The InChIKey is RGDDGTBRXAQEQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O2S/c1-13(8-17,9-2-3-9)16-12(18)15-7-6-10-4-5-11(14)19-10/h4-5,9,17H,2-3,6-8H2,1H3,(H2,15,16,18).
What are the key properties of 1-[2-(5-bromothiophen-2-yl)ethyl]-3-(2-cyclopropyl-1-hydroxypropan-2-yl)urea?
1-[2-(5-bromothiophen-2-yl)ethyl]-3-(2-cyclopropyl-1-hydroxypropan-2-yl)urea has a molecular weight of 347.28 g/mol, XLogP of 2.51, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-bromothiophen-2-yl)ethyl]-3-(2-cyclopropyl-1-hydroxypropan-2-yl)urea is sourced from PubChem (CID 75381494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).