1-[(4-cyanophenyl)methyl]-1-methyl-3-(thiophen-2-ylmethyl)urea

C15H15N3OS — CID 47172039

IUPAC1-[(4-cyanophenyl)methyl]-1-methyl-3-(thiophen-2-ylmethyl)urea
SMILESCN(Cc1ccc(C#N)cc1)C(=O)NCc1cccs1
InChIInChI=1S/C15H15N3OS/c1-18(11-13-6-4-12(9-16)5-7-13)15(19)17-10-14-3-2-8-20-14/h2-8H,10-11H2,1H3,(H,17,19)
InChIKeyAVXGAPIGLJSIGQ-UHFFFAOYSA-N
MW285.37 g/mol
LogP2.96
Rot. Bonds4

About 1-[(4-cyanophenyl)methyl]-1-methyl-3-(thiophen-2-ylmethyl)urea

1-[(4-cyanophenyl)methyl]-1-methyl-3-(thiophen-2-ylmethyl)urea (PubChem CID 47172039) has the molecular formula C15H15N3OS and a molecular weight of 285.37 g/mol. Its IUPAC name is 1-[(4-cyanophenyl)methyl]-1-methyl-3-(thiophen-2-ylmethyl)urea.

Molecular Properties

Compound Name1-[(4-cyanophenyl)methyl]-1-methyl-3-(thiophen-2-ylmethyl)urea
PubChem CID47172039
Molecular FormulaC15H15N3OS
Molecular Weight285.37 g/mol
Exact Mass285.09
IUPAC Name1-[(4-cyanophenyl)methyl]-1-methyl-3-(thiophen-2-ylmethyl)urea
SMILESCN(Cc1ccc(C#N)cc1)C(=O)NCc1cccs1
InChIInChI=1S/C15H15N3OS/c1-18(11-13-6-4-12(9-16)5-7-13)15(19)17-10-14-3-2-8-20-14/h2-8H,10-11H2,1H3,(H,17,19)
InChIKeyAVXGAPIGLJSIGQ-UHFFFAOYSA-N
XLogP2.96
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-cyanophenyl)-N-(thiophen-2-ylmethyl)methanesulfonamide
CID 43242571
2-(4-cyanophenoxy)-N-(thiophen-2-ylmethyl)acetamide
CID 2520951
3-ethyl-1-methyl-1-(thiophen-2-ylmethyl)urea
CID 53016484
N-[1-[(4-cyanophenyl)methyl-methylamino]-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 134004262
4-[[propan-2-yl(thiophen-2-ylmethyl)amino]methyl]benzonitrile
CID 61451334
1-methyl-1-(2-phenoxyethyl)-3-(thiophen-2-ylmethyl)urea
CID 134056756
N-[(4-cyanophenyl)methyl]-N-propyl-3-thiophen-2-ylpropanamide
CID 52573104
3-(4-cyanophenyl)-N,N-bis(thiophen-2-ylmethyl)propanamide
CID 31840668
1-[(4-cyanophenyl)methyl]-3-(2,6-diethylphenyl)-1-methylurea
CID 86987271
N-[(4-cyanophenyl)methyl]-N-methylthiophene-3-carboxamide
CID 39859854
1-[(4-cyanophenyl)methyl]-3-(4-hydroxy-2,2-dimethylpentyl)-1-methylurea
CID 111507342
N-[(4-cyanophenyl)methyl]-N-methyl-3-oxobutanamide
CID 54876621

Frequently Asked Questions

What is the IUPAC name of 1-[(4-cyanophenyl)methyl]-1-methyl-3-(thiophen-2-ylmethyl)urea?
The IUPAC name of 1-[(4-cyanophenyl)methyl]-1-methyl-3-(thiophen-2-ylmethyl)urea (CID 47172039) is 1-[(4-cyanophenyl)methyl]-1-methyl-3-(thiophen-2-ylmethyl)urea.
What is the SMILES notation for 1-[(4-cyanophenyl)methyl]-1-methyl-3-(thiophen-2-ylmethyl)urea?
The canonical SMILES for 1-[(4-cyanophenyl)methyl]-1-methyl-3-(thiophen-2-ylmethyl)urea is CN(Cc1ccc(C#N)cc1)C(=O)NCc1cccs1.
What is the InChIKey of 1-[(4-cyanophenyl)methyl]-1-methyl-3-(thiophen-2-ylmethyl)urea?
The InChIKey is AVXGAPIGLJSIGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3OS/c1-18(11-13-6-4-12(9-16)5-7-13)15(19)17-10-14-3-2-8-20-14/h2-8H,10-11H2,1H3,(H,17,19).
What are the key properties of 1-[(4-cyanophenyl)methyl]-1-methyl-3-(thiophen-2-ylmethyl)urea?
1-[(4-cyanophenyl)methyl]-1-methyl-3-(thiophen-2-ylmethyl)urea has a molecular weight of 285.37 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-cyanophenyl)methyl]-1-methyl-3-(thiophen-2-ylmethyl)urea is sourced from PubChem (CID 47172039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).