3-[4-(1-aminoethyl)phenyl]-1-ethyl-1-(thiophen-2-ylmethyl)urea

C16H21N3OS — CID 61438323

IUPAC3-[4-(1-aminoethyl)phenyl]-1-ethyl-1-(thiophen-2-ylmethyl)urea
SMILESCCN(Cc1cccs1)C(=O)Nc1ccc(C(C)N)cc1
InChIInChI=1S/C16H21N3OS/c1-3-19(11-15-5-4-10-21-15)16(20)18-14-8-6-13(7-9-14)12(2)17/h4-10,12H,3,11,17H2,1-2H3,(H,18,20)
InChIKeyLCSPTEGKIWFDKN-UHFFFAOYSA-N
MW303.43 g/mol
LogP3.82
Rot. Bonds5

About 3-[4-(1-aminoethyl)phenyl]-1-ethyl-1-(thiophen-2-ylmethyl)urea

3-[4-(1-aminoethyl)phenyl]-1-ethyl-1-(thiophen-2-ylmethyl)urea (PubChem CID 61438323) has the molecular formula C16H21N3OS and a molecular weight of 303.43 g/mol. Its IUPAC name is 3-[4-(1-aminoethyl)phenyl]-1-ethyl-1-(thiophen-2-ylmethyl)urea.

Molecular Properties

Compound Name3-[4-(1-aminoethyl)phenyl]-1-ethyl-1-(thiophen-2-ylmethyl)urea
PubChem CID61438323
Molecular FormulaC16H21N3OS
Molecular Weight303.43 g/mol
Exact Mass303.14
IUPAC Name3-[4-(1-aminoethyl)phenyl]-1-ethyl-1-(thiophen-2-ylmethyl)urea
SMILESCCN(Cc1cccs1)C(=O)Nc1ccc(C(C)N)cc1
InChIInChI=1S/C16H21N3OS/c1-3-19(11-15-5-4-10-21-15)16(20)18-14-8-6-13(7-9-14)12(2)17/h4-10,12H,3,11,17H2,1-2H3,(H,18,20)
InChIKeyLCSPTEGKIWFDKN-UHFFFAOYSA-N
XLogP3.82
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-ethyl-3-[4-(1-hydroxyethyl)phenyl]-1-(thiophen-2-ylmethyl)urea
CID 61438232
3-[3-(1-aminoethyl)phenyl]-1-ethyl-1-(thiophen-2-ylmethyl)urea
CID 61438322
1-ethyl-3-(4-fluorophenyl)-1-(thiophen-2-ylmethyl)urea
CID 27871706
3-(4-fluorophenyl)-1-propyl-1-(thiophen-2-ylmethyl)urea
CID 22510485
(2S)-2-[ethyl(thiophen-2-ylmethyl)amino]-N-(4-propan-2-ylphenyl)propanamide
CID 8718457
2-amino-N-ethyl-3-methyl-N-(thiophen-2-ylmethyl)butanamide;hydrochloride
CID 119271522
3-amino-N-ethyl-2-methyl-3-phenyl-N-(thiophen-2-ylmethyl)propanamide
CID 75468778
3-[4-(1-aminoethyl)phenyl]-1,1-bis(2-hydroxyethyl)urea
CID 61341512
3-[4-(1-aminoethyl)phenyl]-1-(cyclobutylmethyl)-1-ethylurea
CID 107400737
2-[[ethyl(thiophen-2-ylmethyl)carbamoyl]amino]-4-methylpentanoic acid
CID 61437379
3-(4-aminophenyl)-N-ethyl-N-(thiophen-2-ylmethyl)butanamide
CID 104502284
2-(aminomethyl)-N-ethyl-3-methyl-N-(thiophen-2-ylmethyl)butanamide
CID 65230128

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1-aminoethyl)phenyl]-1-ethyl-1-(thiophen-2-ylmethyl)urea?
The IUPAC name of 3-[4-(1-aminoethyl)phenyl]-1-ethyl-1-(thiophen-2-ylmethyl)urea (CID 61438323) is 3-[4-(1-aminoethyl)phenyl]-1-ethyl-1-(thiophen-2-ylmethyl)urea.
What is the SMILES notation for 3-[4-(1-aminoethyl)phenyl]-1-ethyl-1-(thiophen-2-ylmethyl)urea?
The canonical SMILES for 3-[4-(1-aminoethyl)phenyl]-1-ethyl-1-(thiophen-2-ylmethyl)urea is CCN(Cc1cccs1)C(=O)Nc1ccc(C(C)N)cc1.
What is the InChIKey of 3-[4-(1-aminoethyl)phenyl]-1-ethyl-1-(thiophen-2-ylmethyl)urea?
The InChIKey is LCSPTEGKIWFDKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3OS/c1-3-19(11-15-5-4-10-21-15)16(20)18-14-8-6-13(7-9-14)12(2)17/h4-10,12H,3,11,17H2,1-2H3,(H,18,20).
What are the key properties of 3-[4-(1-aminoethyl)phenyl]-1-ethyl-1-(thiophen-2-ylmethyl)urea?
3-[4-(1-aminoethyl)phenyl]-1-ethyl-1-(thiophen-2-ylmethyl)urea has a molecular weight of 303.43 g/mol, XLogP of 3.82, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1-aminoethyl)phenyl]-1-ethyl-1-(thiophen-2-ylmethyl)urea is sourced from PubChem (CID 61438323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).