1-(2-cyanoethyl)-3-(4-fluorophenyl)-1-(thiophen-2-ylmethyl)urea

C15H14FN3OS — CID 2812722

IUPAC1-(2-cyanoethyl)-3-(4-fluorophenyl)-1-(thiophen-2-ylmethyl)urea
SMILESN#CCCN(Cc1cccs1)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C15H14FN3OS/c16-12-4-6-13(7-5-12)18-15(20)19(9-2-8-17)11-14-3-1-10-21-14/h1,3-7,10H,2,9,11H2,(H,18,20)
InChIKeyWUMSNXNNRWTLFJ-UHFFFAOYSA-N
MW303.36 g/mol
LogP3.83
Rot. Bonds5

About 1-(2-cyanoethyl)-3-(4-fluorophenyl)-1-(thiophen-2-ylmethyl)urea

1-(2-cyanoethyl)-3-(4-fluorophenyl)-1-(thiophen-2-ylmethyl)urea (PubChem CID 2812722) has the molecular formula C15H14FN3OS and a molecular weight of 303.36 g/mol. Its IUPAC name is 1-(2-cyanoethyl)-3-(4-fluorophenyl)-1-(thiophen-2-ylmethyl)urea.

Molecular Properties

Compound Name1-(2-cyanoethyl)-3-(4-fluorophenyl)-1-(thiophen-2-ylmethyl)urea
PubChem CID2812722
Molecular FormulaC15H14FN3OS
Molecular Weight303.36 g/mol
Exact Mass303.08
IUPAC Name1-(2-cyanoethyl)-3-(4-fluorophenyl)-1-(thiophen-2-ylmethyl)urea
SMILESN#CCCN(Cc1cccs1)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C15H14FN3OS/c16-12-4-6-13(7-5-12)18-15(20)19(9-2-8-17)11-14-3-1-10-21-14/h1,3-7,10H,2,9,11H2,(H,18,20)
InChIKeyWUMSNXNNRWTLFJ-UHFFFAOYSA-N
XLogP3.83
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-cyanoethyl)-3-(4-fluorophenyl)-1-(thiophen-2-ylmethyl)urea?
The IUPAC name of 1-(2-cyanoethyl)-3-(4-fluorophenyl)-1-(thiophen-2-ylmethyl)urea (CID 2812722) is 1-(2-cyanoethyl)-3-(4-fluorophenyl)-1-(thiophen-2-ylmethyl)urea.
What is the SMILES notation for 1-(2-cyanoethyl)-3-(4-fluorophenyl)-1-(thiophen-2-ylmethyl)urea?
The canonical SMILES for 1-(2-cyanoethyl)-3-(4-fluorophenyl)-1-(thiophen-2-ylmethyl)urea is N#CCCN(Cc1cccs1)C(=O)Nc1ccc(F)cc1.
What is the InChIKey of 1-(2-cyanoethyl)-3-(4-fluorophenyl)-1-(thiophen-2-ylmethyl)urea?
The InChIKey is WUMSNXNNRWTLFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FN3OS/c16-12-4-6-13(7-5-12)18-15(20)19(9-2-8-17)11-14-3-1-10-21-14/h1,3-7,10H,2,9,11H2,(H,18,20).
What are the key properties of 1-(2-cyanoethyl)-3-(4-fluorophenyl)-1-(thiophen-2-ylmethyl)urea?
1-(2-cyanoethyl)-3-(4-fluorophenyl)-1-(thiophen-2-ylmethyl)urea has a molecular weight of 303.36 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyanoethyl)-3-(4-fluorophenyl)-1-(thiophen-2-ylmethyl)urea is sourced from PubChem (CID 2812722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).