1-(2-hydroxy-2-thiophen-3-ylpropyl)-3-pentylurea

C13H22N2O2S — CID 111450359

IUPAC1-(2-hydroxy-2-thiophen-3-ylpropyl)-3-pentylurea
SMILESCCCCCNC(=O)NCC(C)(O)c1ccsc1
InChIInChI=1S/C13H22N2O2S/c1-3-4-5-7-14-12(16)15-10-13(2,17)11-6-8-18-9-11/h6,8-9,17H,3-5,7,10H2,1-2H3,(H2,14,15,16)
InChIKeyYKGXUCXMKUHTHE-UHFFFAOYSA-N
MW270.40 g/mol
LogP2.44
Rot. Bonds7

About 1-(2-hydroxy-2-thiophen-3-ylpropyl)-3-pentylurea

1-(2-hydroxy-2-thiophen-3-ylpropyl)-3-pentylurea (PubChem CID 111450359) has the molecular formula C13H22N2O2S and a molecular weight of 270.40 g/mol. Its IUPAC name is 1-(2-hydroxy-2-thiophen-3-ylpropyl)-3-pentylurea.

Molecular Properties

Compound Name1-(2-hydroxy-2-thiophen-3-ylpropyl)-3-pentylurea
PubChem CID111450359
Molecular FormulaC13H22N2O2S
Molecular Weight270.40 g/mol
Exact Mass270.14
IUPAC Name1-(2-hydroxy-2-thiophen-3-ylpropyl)-3-pentylurea
SMILESCCCCCNC(=O)NCC(C)(O)c1ccsc1
InChIInChI=1S/C13H22N2O2S/c1-3-4-5-7-14-12(16)15-10-13(2,17)11-6-8-18-9-11/h6,8-9,17H,3-5,7,10H2,1-2H3,(H2,14,15,16)
InChIKeyYKGXUCXMKUHTHE-UHFFFAOYSA-N
XLogP2.44
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.40
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-hydroxy-2-thiophen-3-ylpropyl)-3-[4-(2-oxo-1-pyridinyl)butyl]urea
CID 111455536
1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-3-(2-hydroxy-2-thiophen-3-ylpropyl)urea
CID 111976782
N-(2-hydroxy-2-thiophen-3-ylpropyl)-2,2-dimethylpropanamide
CID 111452293
1-[2-(2-chlorophenyl)ethyl]-3-(2-hydroxy-2-thiophen-3-ylpropyl)urea
CID 111450574
1-[2-(1-ethylpiperidin-4-yl)ethyl]-3-(2-hydroxy-2-thiophen-3-ylpropyl)urea
CID 111508204
1-(2-hydroxy-2-thiophen-3-ylpropyl)-3-phenylurea
CID 111450187
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(2-hydroxy-2-thiophen-3-ylpropyl)urea
CID 111483022
N-(2-hydroxy-2-thiophen-3-ylpropyl)-3,3-dimethylbutanamide
CID 111452236
1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-pentylguanidine;hydroiodide
CID 111654427
1-(2-hydroxy-2-thiophen-3-ylpropyl)-3-(2-methylcyclopropyl)urea
CID 111450609
(2S)-2-(dimethylamino)-N-(2-hydroxy-2-thiophen-3-ylpropyl)propanamide
CID 111840791
1-(4-acetylphenyl)-3-(2-hydroxy-2-thiophen-3-ylpropyl)urea
CID 111450202

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxy-2-thiophen-3-ylpropyl)-3-pentylurea?
The IUPAC name of 1-(2-hydroxy-2-thiophen-3-ylpropyl)-3-pentylurea (CID 111450359) is 1-(2-hydroxy-2-thiophen-3-ylpropyl)-3-pentylurea.
What is the SMILES notation for 1-(2-hydroxy-2-thiophen-3-ylpropyl)-3-pentylurea?
The canonical SMILES for 1-(2-hydroxy-2-thiophen-3-ylpropyl)-3-pentylurea is CCCCCNC(=O)NCC(C)(O)c1ccsc1.
What is the InChIKey of 1-(2-hydroxy-2-thiophen-3-ylpropyl)-3-pentylurea?
The InChIKey is YKGXUCXMKUHTHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2S/c1-3-4-5-7-14-12(16)15-10-13(2,17)11-6-8-18-9-11/h6,8-9,17H,3-5,7,10H2,1-2H3,(H2,14,15,16).
What are the key properties of 1-(2-hydroxy-2-thiophen-3-ylpropyl)-3-pentylurea?
1-(2-hydroxy-2-thiophen-3-ylpropyl)-3-pentylurea has a molecular weight of 270.40 g/mol, XLogP of 2.44, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxy-2-thiophen-3-ylpropyl)-3-pentylurea is sourced from PubChem (CID 111450359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).