1-(4-bromothiophen-3-yl)-3-[2-(2-methylmorpholin-4-yl)ethyl]urea

C12H18BrN3O2S — CID 138025441

IUPAC1-(4-bromothiophen-3-yl)-3-[2-(2-methylmorpholin-4-yl)ethyl]urea
SMILESCC1CN(CCNC(=O)Nc2cscc2Br)CCO1
InChIInChI=1S/C12H18BrN3O2S/c1-9-6-16(4-5-18-9)3-2-14-12(17)15-11-8-19-7-10(11)13/h7-9H,2-6H2,1H3,(H2,14,15,17)
InChIKeyDJQPHMMIQIKEAE-UHFFFAOYSA-N
MW348.27 g/mol
LogP2.35
Rot. Bonds4

About 1-(4-bromothiophen-3-yl)-3-[2-(2-methylmorpholin-4-yl)ethyl]urea

1-(4-bromothiophen-3-yl)-3-[2-(2-methylmorpholin-4-yl)ethyl]urea (PubChem CID 138025441) has the molecular formula C12H18BrN3O2S and a molecular weight of 348.27 g/mol. Its IUPAC name is 1-(4-bromothiophen-3-yl)-3-[2-(2-methylmorpholin-4-yl)ethyl]urea.

Molecular Properties

Compound Name1-(4-bromothiophen-3-yl)-3-[2-(2-methylmorpholin-4-yl)ethyl]urea
PubChem CID138025441
Molecular FormulaC12H18BrN3O2S
Molecular Weight348.27 g/mol
Exact Mass347.03
IUPAC Name1-(4-bromothiophen-3-yl)-3-[2-(2-methylmorpholin-4-yl)ethyl]urea
SMILESCC1CN(CCNC(=O)Nc2cscc2Br)CCO1
InChIInChI=1S/C12H18BrN3O2S/c1-9-6-16(4-5-18-9)3-2-14-12(17)15-11-8-19-7-10(11)13/h7-9H,2-6H2,1H3,(H2,14,15,17)
InChIKeyDJQPHMMIQIKEAE-UHFFFAOYSA-N
XLogP2.35
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.27
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromothiophen-3-yl)-3-[2-(2-methylmorpholin-4-yl)ethyl]urea?
The IUPAC name of 1-(4-bromothiophen-3-yl)-3-[2-(2-methylmorpholin-4-yl)ethyl]urea (CID 138025441) is 1-(4-bromothiophen-3-yl)-3-[2-(2-methylmorpholin-4-yl)ethyl]urea.
What is the SMILES notation for 1-(4-bromothiophen-3-yl)-3-[2-(2-methylmorpholin-4-yl)ethyl]urea?
The canonical SMILES for 1-(4-bromothiophen-3-yl)-3-[2-(2-methylmorpholin-4-yl)ethyl]urea is CC1CN(CCNC(=O)Nc2cscc2Br)CCO1.
What is the InChIKey of 1-(4-bromothiophen-3-yl)-3-[2-(2-methylmorpholin-4-yl)ethyl]urea?
The InChIKey is DJQPHMMIQIKEAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrN3O2S/c1-9-6-16(4-5-18-9)3-2-14-12(17)15-11-8-19-7-10(11)13/h7-9H,2-6H2,1H3,(H2,14,15,17).
What are the key properties of 1-(4-bromothiophen-3-yl)-3-[2-(2-methylmorpholin-4-yl)ethyl]urea?
1-(4-bromothiophen-3-yl)-3-[2-(2-methylmorpholin-4-yl)ethyl]urea has a molecular weight of 348.27 g/mol, XLogP of 2.35, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromothiophen-3-yl)-3-[2-(2-methylmorpholin-4-yl)ethyl]urea is sourced from PubChem (CID 138025441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).