1-benzyl-3-[2-(dimethylamino)-2-thiophen-3-ylethyl]urea

C16H21N3OS — CID 42884530

IUPAC1-benzyl-3-[2-(dimethylamino)-2-thiophen-3-ylethyl]urea
SMILESCN(C)C(CNC(=O)NCc1ccccc1)c1ccsc1
InChIInChI=1S/C16H21N3OS/c1-19(2)15(14-8-9-21-12-14)11-18-16(20)17-10-13-6-4-3-5-7-13/h3-9,12,15H,10-11H2,1-2H3,(H2,17,18,20)
InChIKeyJPKLCCIKNSOGPA-UHFFFAOYSA-N
MW303.43 g/mol
LogP2.85
Rot. Bonds6

About 1-benzyl-3-[2-(dimethylamino)-2-thiophen-3-ylethyl]urea

1-benzyl-3-[2-(dimethylamino)-2-thiophen-3-ylethyl]urea (PubChem CID 42884530) has the molecular formula C16H21N3OS and a molecular weight of 303.43 g/mol. Its IUPAC name is 1-benzyl-3-[2-(dimethylamino)-2-thiophen-3-ylethyl]urea.

Molecular Properties

Compound Name1-benzyl-3-[2-(dimethylamino)-2-thiophen-3-ylethyl]urea
PubChem CID42884530
Molecular FormulaC16H21N3OS
Molecular Weight303.43 g/mol
Exact Mass303.14
IUPAC Name1-benzyl-3-[2-(dimethylamino)-2-thiophen-3-ylethyl]urea
SMILESCN(C)C(CNC(=O)NCc1ccccc1)c1ccsc1
InChIInChI=1S/C16H21N3OS/c1-19(2)15(14-8-9-21-12-14)11-18-16(20)17-10-13-6-4-3-5-7-13/h3-9,12,15H,10-11H2,1-2H3,(H2,17,18,20)
InChIKeyJPKLCCIKNSOGPA-UHFFFAOYSA-N
XLogP2.85
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[2-(dimethylamino)-2-thiophen-3-ylethyl]urea?
The IUPAC name of 1-benzyl-3-[2-(dimethylamino)-2-thiophen-3-ylethyl]urea (CID 42884530) is 1-benzyl-3-[2-(dimethylamino)-2-thiophen-3-ylethyl]urea.
What is the SMILES notation for 1-benzyl-3-[2-(dimethylamino)-2-thiophen-3-ylethyl]urea?
The canonical SMILES for 1-benzyl-3-[2-(dimethylamino)-2-thiophen-3-ylethyl]urea is CN(C)C(CNC(=O)NCc1ccccc1)c1ccsc1.
What is the InChIKey of 1-benzyl-3-[2-(dimethylamino)-2-thiophen-3-ylethyl]urea?
The InChIKey is JPKLCCIKNSOGPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3OS/c1-19(2)15(14-8-9-21-12-14)11-18-16(20)17-10-13-6-4-3-5-7-13/h3-9,12,15H,10-11H2,1-2H3,(H2,17,18,20).
What are the key properties of 1-benzyl-3-[2-(dimethylamino)-2-thiophen-3-ylethyl]urea?
1-benzyl-3-[2-(dimethylamino)-2-thiophen-3-ylethyl]urea has a molecular weight of 303.43 g/mol, XLogP of 2.85, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[2-(dimethylamino)-2-thiophen-3-ylethyl]urea is sourced from PubChem (CID 42884530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).