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

C17H22N2O3S — CID 111443170

IUPAC1-(3-butoxyphenyl)-3-(2-hydroxy-2-thiophen-3-ylethyl)urea
SMILESCCCCOc1cccc(NC(=O)NCC(O)c2ccsc2)c1
InChIInChI=1S/C17H22N2O3S/c1-2-3-8-22-15-6-4-5-14(10-15)19-17(21)18-11-16(20)13-7-9-23-12-13/h4-7,9-10,12,16,20H,2-3,8,11H2,1H3,(H2,18,19,21)
InChIKeyZODMGSLNZIZABO-UHFFFAOYSA-N
MW334.44 g/mol
LogP3.78
Rot. Bonds8

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

1-(3-butoxyphenyl)-3-(2-hydroxy-2-thiophen-3-ylethyl)urea (PubChem CID 111443170) has the molecular formula C17H22N2O3S and a molecular weight of 334.44 g/mol. Its IUPAC name is 1-(3-butoxyphenyl)-3-(2-hydroxy-2-thiophen-3-ylethyl)urea.

Molecular Properties

Compound Name1-(3-butoxyphenyl)-3-(2-hydroxy-2-thiophen-3-ylethyl)urea
PubChem CID111443170
Molecular FormulaC17H22N2O3S
Molecular Weight334.44 g/mol
Exact Mass334.14
IUPAC Name1-(3-butoxyphenyl)-3-(2-hydroxy-2-thiophen-3-ylethyl)urea
SMILESCCCCOc1cccc(NC(=O)NCC(O)c2ccsc2)c1
InChIInChI=1S/C17H22N2O3S/c1-2-3-8-22-15-6-4-5-14(10-15)19-17(21)18-11-16(20)13-7-9-23-12-13/h4-7,9-10,12,16,20H,2-3,8,11H2,1H3,(H2,18,19,21)
InChIKeyZODMGSLNZIZABO-UHFFFAOYSA-N
XLogP3.78
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 53.78
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-(3-ethylphenyl)-3-(2-hydroxy-2-thiophen-3-ylethyl)urea
CID 111442955
1-(4-butoxyphenyl)-3-[(2R)-2-(dimethylamino)-2-thiophen-3-ylethyl]urea
CID 30606344
1-(4-fluorophenyl)-3-(2-hydroxy-2-thiophen-3-ylethyl)urea
CID 90496696
1-[4-(difluoromethoxy)phenyl]-3-[(2S)-2-hydroxy-2-thiophen-3-ylethyl]urea
CID 95774476
1-(2-hydroxy-2-thiophen-3-ylethyl)-3-propylurea
CID 103686059
1-(2-hydroxy-2-thiophen-3-ylethyl)-3-(2-methoxyphenyl)urea
CID 52992664
N-(2-hydroxy-2-thiophen-3-ylethyl)-2-(3-propan-2-ylphenoxy)acetamide
CID 111441664
1-[6-(dimethylamino)-3-pyridinyl]-3-(2-hydroxy-2-thiophen-3-ylethyl)urea
CID 111443096
N-(2-hydroxy-2-thiophen-3-ylethyl)-N'-(3-propan-2-ylphenyl)oxamide
CID 111444404
1-(2-hydroxy-2-thiophen-3-ylethyl)-3-[2-(2-methylpropoxy)phenyl]urea
CID 111443137
3-[2-[(2-hydroxy-2-thiophen-3-ylethyl)amino]ethoxy]benzoic acid
CID 106435947
1-[2-[ethyl(methyl)amino]phenyl]-3-(2-hydroxy-2-thiophen-3-ylethyl)urea
CID 111443346

Frequently Asked Questions

What is the IUPAC name of 1-(3-butoxyphenyl)-3-(2-hydroxy-2-thiophen-3-ylethyl)urea?
The IUPAC name of 1-(3-butoxyphenyl)-3-(2-hydroxy-2-thiophen-3-ylethyl)urea (CID 111443170) is 1-(3-butoxyphenyl)-3-(2-hydroxy-2-thiophen-3-ylethyl)urea.
What is the SMILES notation for 1-(3-butoxyphenyl)-3-(2-hydroxy-2-thiophen-3-ylethyl)urea?
The canonical SMILES for 1-(3-butoxyphenyl)-3-(2-hydroxy-2-thiophen-3-ylethyl)urea is CCCCOc1cccc(NC(=O)NCC(O)c2ccsc2)c1.
What is the InChIKey of 1-(3-butoxyphenyl)-3-(2-hydroxy-2-thiophen-3-ylethyl)urea?
The InChIKey is ZODMGSLNZIZABO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O3S/c1-2-3-8-22-15-6-4-5-14(10-15)19-17(21)18-11-16(20)13-7-9-23-12-13/h4-7,9-10,12,16,20H,2-3,8,11H2,1H3,(H2,18,19,21).
What are the key properties of 1-(3-butoxyphenyl)-3-(2-hydroxy-2-thiophen-3-ylethyl)urea?
1-(3-butoxyphenyl)-3-(2-hydroxy-2-thiophen-3-ylethyl)urea has a molecular weight of 334.44 g/mol, XLogP of 3.78, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-butoxyphenyl)-3-(2-hydroxy-2-thiophen-3-ylethyl)urea is sourced from PubChem (CID 111443170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).