1-[3-(2-phenylethoxy)propyl]-3-(thiophen-2-ylmethyl)urea

C17H22N2O2S — CID 60530184

IUPAC1-[3-(2-phenylethoxy)propyl]-3-(thiophen-2-ylmethyl)urea
SMILESO=C(NCCCOCCc1ccccc1)NCc1cccs1
InChIInChI=1S/C17H22N2O2S/c20-17(19-14-16-8-4-13-22-16)18-10-5-11-21-12-9-15-6-2-1-3-7-15/h1-4,6-8,13H,5,9-12,14H2,(H2,18,19,20)
InChIKeyDVIJHMIWRHXFLG-UHFFFAOYSA-N
MW318.44 g/mol
LogP3.20
Rot. Bonds9

About 1-[3-(2-phenylethoxy)propyl]-3-(thiophen-2-ylmethyl)urea

1-[3-(2-phenylethoxy)propyl]-3-(thiophen-2-ylmethyl)urea (PubChem CID 60530184) has the molecular formula C17H22N2O2S and a molecular weight of 318.44 g/mol. Its IUPAC name is 1-[3-(2-phenylethoxy)propyl]-3-(thiophen-2-ylmethyl)urea.

Molecular Properties

Compound Name1-[3-(2-phenylethoxy)propyl]-3-(thiophen-2-ylmethyl)urea
PubChem CID60530184
Molecular FormulaC17H22N2O2S
Molecular Weight318.44 g/mol
Exact Mass318.14
IUPAC Name1-[3-(2-phenylethoxy)propyl]-3-(thiophen-2-ylmethyl)urea
SMILESO=C(NCCCOCCc1ccccc1)NCc1cccs1
InChIInChI=1S/C17H22N2O2S/c20-17(19-14-16-8-4-13-22-16)18-10-5-11-21-12-9-15-6-2-1-3-7-15/h1-4,6-8,13H,5,9-12,14H2,(H2,18,19,20)
InChIKeyDVIJHMIWRHXFLG-UHFFFAOYSA-N
XLogP3.20
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(thiophen-2-ylmethylcarbamoylamino)propanoic acid
CID 16794949
1-[3-(2-phenylethoxy)propyl]-3-[[3-(trifluoromethyl)phenyl]methyl]urea
CID 60543843
1-[[3-(methylsulfamoyl)phenyl]methyl]-3-[3-(2-phenylethoxy)propyl]urea
CID 55934144
N-[3-(2-phenylethoxy)propyl]thiomorpholine-4-carboxamide
CID 52711041
1-[2-[(S)-phenylsulfinyl]ethyl]-3-(thiophen-2-ylmethyl)urea
CID 95770892
1-(3-phenylpropyl)-3-[[5-(thiophene-2-carbonyl)thiophen-2-yl]methyl]urea
CID 121131937
1-[2-[[(2S)-oxolan-2-yl]methoxy]ethyl]-3-(thiophen-2-ylmethyl)urea
CID 95770393
1-[(3S)-3-hydroxy-3-phenylpropyl]-3-(thiophen-2-ylmethyl)urea
CID 96566343
1-[(3R)-3-hydroxy-3-phenylpropyl]-3-(thiophen-2-ylmethyl)urea
CID 96566342
1-naphthalen-1-yl-3-[3-(2-phenylethoxy)propyl]urea
CID 52666869
(2S)-2-amino-N-[3-(2-phenylethoxy)propyl]propanamide
CID 119298276
2-[2-oxo-2-[4-(2-phenylethoxy)anilino]ethoxy]-N-(thiophen-2-ylmethyl)acetamide
CID 3889056

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-phenylethoxy)propyl]-3-(thiophen-2-ylmethyl)urea?
The IUPAC name of 1-[3-(2-phenylethoxy)propyl]-3-(thiophen-2-ylmethyl)urea (CID 60530184) is 1-[3-(2-phenylethoxy)propyl]-3-(thiophen-2-ylmethyl)urea.
What is the SMILES notation for 1-[3-(2-phenylethoxy)propyl]-3-(thiophen-2-ylmethyl)urea?
The canonical SMILES for 1-[3-(2-phenylethoxy)propyl]-3-(thiophen-2-ylmethyl)urea is O=C(NCCCOCCc1ccccc1)NCc1cccs1.
What is the InChIKey of 1-[3-(2-phenylethoxy)propyl]-3-(thiophen-2-ylmethyl)urea?
The InChIKey is DVIJHMIWRHXFLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2S/c20-17(19-14-16-8-4-13-22-16)18-10-5-11-21-12-9-15-6-2-1-3-7-15/h1-4,6-8,13H,5,9-12,14H2,(H2,18,19,20).
What are the key properties of 1-[3-(2-phenylethoxy)propyl]-3-(thiophen-2-ylmethyl)urea?
1-[3-(2-phenylethoxy)propyl]-3-(thiophen-2-ylmethyl)urea has a molecular weight of 318.44 g/mol, XLogP of 3.20, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-phenylethoxy)propyl]-3-(thiophen-2-ylmethyl)urea is sourced from PubChem (CID 60530184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).