1-(2-cyanoethyl)-3-phenyl-1-(thiophen-2-ylmethyl)urea

C15H15N3OS — CID 2812721

IUPAC1-(2-cyanoethyl)-3-phenyl-1-(thiophen-2-ylmethyl)urea
SMILESN#CCCN(Cc1cccs1)C(=O)Nc1ccccc1
InChIInChI=1S/C15H15N3OS/c16-9-5-10-18(12-14-8-4-11-20-14)15(19)17-13-6-2-1-3-7-13/h1-4,6-8,11H,5,10,12H2,(H,17,19)
InChIKeyYKDVLACDDYIDNB-UHFFFAOYSA-N
MW285.37 g/mol
LogP3.70
Rot. Bonds5

About 1-(2-cyanoethyl)-3-phenyl-1-(thiophen-2-ylmethyl)urea

1-(2-cyanoethyl)-3-phenyl-1-(thiophen-2-ylmethyl)urea (PubChem CID 2812721) has the molecular formula C15H15N3OS and a molecular weight of 285.37 g/mol. Its IUPAC name is 1-(2-cyanoethyl)-3-phenyl-1-(thiophen-2-ylmethyl)urea.

Molecular Properties

Compound Name1-(2-cyanoethyl)-3-phenyl-1-(thiophen-2-ylmethyl)urea
PubChem CID2812721
Molecular FormulaC15H15N3OS
Molecular Weight285.37 g/mol
Exact Mass285.09
IUPAC Name1-(2-cyanoethyl)-3-phenyl-1-(thiophen-2-ylmethyl)urea
SMILESN#CCCN(Cc1cccs1)C(=O)Nc1ccccc1
InChIInChI=1S/C15H15N3OS/c16-9-5-10-18(12-14-8-4-11-20-14)15(19)17-13-6-2-1-3-7-13/h1-4,6-8,11H,5,10,12H2,(H,17,19)
InChIKeyYKDVLACDDYIDNB-UHFFFAOYSA-N
XLogP3.70
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-(thiophen-2-ylmethylamino)phenyl]acetamide
CID 804072
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CID 4101595
N-phenyl-2-thiophen-2-ylpyrrolidine-1-carboxamide
CID 2805668
1-phenyl-4-thien-2-yl-1H-imidazole-2-thiol
CID 3538559
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CID 841821
4-methyl-N-phenyl-4H,5H,6H,7H-thieno[3,2-c]pyridine-5-carboxamide
CID 3484025
1-Phenyl-3-(1-thiophen-2-ylpropan-2-yl)urea
CID 2998480
4-Mercapto-6-oxo-3-phenyl-2-thiophen-2-yl-1,2-dihydropyrimidine-5-carbonitrile
CID 3157041
1-(4-Fluorophenyl)-3-(1-thiophen-2-ylpropan-2-yl)urea
CID 3639889
3-(3-Methylbutyl)-1-phenyl-3-[1-(thiophen-2-YL)ethyl]urea
CID 4293943
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CID 9550853

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyanoethyl)-3-phenyl-1-(thiophen-2-ylmethyl)urea?
The IUPAC name of 1-(2-cyanoethyl)-3-phenyl-1-(thiophen-2-ylmethyl)urea (CID 2812721) is 1-(2-cyanoethyl)-3-phenyl-1-(thiophen-2-ylmethyl)urea.
What is the SMILES notation for 1-(2-cyanoethyl)-3-phenyl-1-(thiophen-2-ylmethyl)urea?
The canonical SMILES for 1-(2-cyanoethyl)-3-phenyl-1-(thiophen-2-ylmethyl)urea is N#CCCN(Cc1cccs1)C(=O)Nc1ccccc1.
What is the InChIKey of 1-(2-cyanoethyl)-3-phenyl-1-(thiophen-2-ylmethyl)urea?
The InChIKey is YKDVLACDDYIDNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3OS/c16-9-5-10-18(12-14-8-4-11-20-14)15(19)17-13-6-2-1-3-7-13/h1-4,6-8,11H,5,10,12H2,(H,17,19).
What are the key properties of 1-(2-cyanoethyl)-3-phenyl-1-(thiophen-2-ylmethyl)urea?
1-(2-cyanoethyl)-3-phenyl-1-(thiophen-2-ylmethyl)urea has a molecular weight of 285.37 g/mol, XLogP of 3.70, 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-phenyl-1-(thiophen-2-ylmethyl)urea is sourced from PubChem (CID 2812721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).