1-(2-cycloheptyloxyethyl)-3-(2-hydroxy-2-thiophen-3-ylethyl)urea

C16H26N2O3S — CID 111441091

IUPAC1-(2-cycloheptyloxyethyl)-3-(2-hydroxy-2-thiophen-3-ylethyl)urea
SMILESO=C(NCCOC1CCCCCC1)NCC(O)c1ccsc1
InChIInChI=1S/C16H26N2O3S/c19-15(13-7-10-22-12-13)11-18-16(20)17-8-9-21-14-5-3-1-2-4-6-14/h7,10,12,14-15,19H,1-6,8-9,11H2,(H2,17,18,20)
InChIKeyWVWORICWHYGYGT-UHFFFAOYSA-N
MW326.46 g/mol
LogP2.82
Rot. Bonds7

About 1-(2-cycloheptyloxyethyl)-3-(2-hydroxy-2-thiophen-3-ylethyl)urea

1-(2-cycloheptyloxyethyl)-3-(2-hydroxy-2-thiophen-3-ylethyl)urea (PubChem CID 111441091) has the molecular formula C16H26N2O3S and a molecular weight of 326.46 g/mol. Its IUPAC name is 1-(2-cycloheptyloxyethyl)-3-(2-hydroxy-2-thiophen-3-ylethyl)urea.

Molecular Properties

Compound Name1-(2-cycloheptyloxyethyl)-3-(2-hydroxy-2-thiophen-3-ylethyl)urea
PubChem CID111441091
Molecular FormulaC16H26N2O3S
Molecular Weight326.46 g/mol
Exact Mass326.17
IUPAC Name1-(2-cycloheptyloxyethyl)-3-(2-hydroxy-2-thiophen-3-ylethyl)urea
SMILESO=C(NCCOC1CCCCCC1)NCC(O)c1ccsc1
InChIInChI=1S/C16H26N2O3S/c19-15(13-7-10-22-12-13)11-18-16(20)17-8-9-21-14-5-3-1-2-4-6-14/h7,10,12,14-15,19H,1-6,8-9,11H2,(H2,17,18,20)
InChIKeyWVWORICWHYGYGT-UHFFFAOYSA-N
XLogP2.82
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.46
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-ylethyl)-3-propylurea
CID 103686059
1-cyclohexyloxy-3-[(2-hydroxy-2-thiophen-3-ylethyl)amino]propan-2-ol
CID 106435077
1-(2-hydroxy-2-thiophen-3-ylethyl)-3-[4-(2-methylpiperidin-1-yl)butyl]urea
CID 111440921
1-(2-hydroxy-2-thiophen-3-ylethyl)-3-[2-(1-methylpiperidin-4-yl)ethyl]urea
CID 111444022
1-(2-cycloheptyloxyethyl)-3-(2-hydroxy-3,3-dimethylbutyl)urea
CID 111428431
1-(2-hydroxy-2-thiophen-3-ylethyl)-3-[4-(4-methylpiperidin-1-yl)butyl]urea
CID 111440919
1-(2-ethylbutyl)-3-(2-hydroxy-2-thiophen-3-ylethyl)urea
CID 111441023
1-(2-hydroxy-2-thiophen-3-ylethyl)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea
CID 111440828
1-(2-hydroxy-2-thiophen-3-ylethyl)-3-(4-methylsulfanylbutyl)urea
CID 111441096
2-(2-cyclohexyloxyethylamino)-1-phenylethanol
CID 55259175
2-[cyclopropyl(methyl)amino]-N-(2-hydroxy-2-thiophen-3-ylethyl)acetamide
CID 111441285
trans-(1S,2S)-N-[(2R)-2-hydroxy-2-thiophen-3-ylethyl]-2-(trifluoromethyl)cyclohexane-1-carboxamide
CID 97085312

Frequently Asked Questions

What is the IUPAC name of 1-(2-cycloheptyloxyethyl)-3-(2-hydroxy-2-thiophen-3-ylethyl)urea?
The IUPAC name of 1-(2-cycloheptyloxyethyl)-3-(2-hydroxy-2-thiophen-3-ylethyl)urea (CID 111441091) is 1-(2-cycloheptyloxyethyl)-3-(2-hydroxy-2-thiophen-3-ylethyl)urea.
What is the SMILES notation for 1-(2-cycloheptyloxyethyl)-3-(2-hydroxy-2-thiophen-3-ylethyl)urea?
The canonical SMILES for 1-(2-cycloheptyloxyethyl)-3-(2-hydroxy-2-thiophen-3-ylethyl)urea is O=C(NCCOC1CCCCCC1)NCC(O)c1ccsc1.
What is the InChIKey of 1-(2-cycloheptyloxyethyl)-3-(2-hydroxy-2-thiophen-3-ylethyl)urea?
The InChIKey is WVWORICWHYGYGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O3S/c19-15(13-7-10-22-12-13)11-18-16(20)17-8-9-21-14-5-3-1-2-4-6-14/h7,10,12,14-15,19H,1-6,8-9,11H2,(H2,17,18,20).
What are the key properties of 1-(2-cycloheptyloxyethyl)-3-(2-hydroxy-2-thiophen-3-ylethyl)urea?
1-(2-cycloheptyloxyethyl)-3-(2-hydroxy-2-thiophen-3-ylethyl)urea has a molecular weight of 326.46 g/mol, XLogP of 2.82, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cycloheptyloxyethyl)-3-(2-hydroxy-2-thiophen-3-ylethyl)urea is sourced from PubChem (CID 111441091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).