1-(4-fluoro-2-prop-2-ynoxyphenyl)-3-(2-hydroxy-2-thiophen-2-ylpropyl)urea

C17H17FN2O3S — CID 111475239

IUPAC1-(4-fluoro-2-prop-2-ynoxyphenyl)-3-(2-hydroxy-2-thiophen-2-ylpropyl)urea
SMILESC#CCOc1cc(F)ccc1NC(=O)NCC(C)(O)c1cccs1
InChIInChI=1S/C17H17FN2O3S/c1-3-8-23-14-10-12(18)6-7-13(14)20-16(21)19-11-17(2,22)15-5-4-9-24-15/h1,4-7,9-10,22H,8,11H2,2H3,(H2,19,20,21)
InChIKeyMTIYSAGAVLPFPS-UHFFFAOYSA-N
MW348.40 g/mol
LogP2.93
Rot. Bonds6

About 1-(4-fluoro-2-prop-2-ynoxyphenyl)-3-(2-hydroxy-2-thiophen-2-ylpropyl)urea

1-(4-fluoro-2-prop-2-ynoxyphenyl)-3-(2-hydroxy-2-thiophen-2-ylpropyl)urea (PubChem CID 111475239) has the molecular formula C17H17FN2O3S and a molecular weight of 348.40 g/mol. Its IUPAC name is 1-(4-fluoro-2-prop-2-ynoxyphenyl)-3-(2-hydroxy-2-thiophen-2-ylpropyl)urea.

Molecular Properties

Compound Name1-(4-fluoro-2-prop-2-ynoxyphenyl)-3-(2-hydroxy-2-thiophen-2-ylpropyl)urea
PubChem CID111475239
Molecular FormulaC17H17FN2O3S
Molecular Weight348.40 g/mol
Exact Mass348.09
IUPAC Name1-(4-fluoro-2-prop-2-ynoxyphenyl)-3-(2-hydroxy-2-thiophen-2-ylpropyl)urea
SMILESC#CCOc1cc(F)ccc1NC(=O)NCC(C)(O)c1cccs1
InChIInChI=1S/C17H17FN2O3S/c1-3-8-23-14-10-12(18)6-7-13(14)20-16(21)19-11-17(2,22)15-5-4-9-24-15/h1,4-7,9-10,22H,8,11H2,2H3,(H2,19,20,21)
InChIKeyMTIYSAGAVLPFPS-UHFFFAOYSA-N
XLogP2.93
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(difluoromethoxy)phenyl]-3-(2-hydroxy-2-thiophen-2-ylpropyl)urea
CID 111442981
N'-(2,5-difluorophenyl)-N-(2-hydroxy-2-thiophen-2-ylpropyl)oxamide
CID 71782404
1-(4-fluoro-2-prop-2-ynoxyphenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea
CID 111573295
5-fluoro-2-hydroxy-N-(2-hydroxy-2-thiophen-2-ylpropyl)benzamide
CID 111860656
2-(4-fluorophenoxy)-N-(2-hydroxy-2-thiophen-2-ylpropyl)acetamide
CID 90499789
N'-(4-fluorophenyl)-N-(2-hydroxy-2-thiophen-2-ylpropyl)oxamide
CID 90499889
1-(2-ethoxy-4-fluorophenyl)-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]urea
CID 111473863
1-(4-fluoro-2-prop-2-ynoxyphenyl)-3-(1-hydroxypentan-3-yl)urea
CID 111475241
1-(2-hydroxy-2-thiophen-2-ylpropyl)-3-naphthalen-2-ylurea
CID 111442867
methyl N-(2-hydroxy-2-thiophen-2-ylpropyl)carbamate
CID 90499737
1-(2-hydroxy-2-thiophen-2-ylpropyl)-3-(2-methyl-5-nitrophenyl)urea
CID 111442853
1-(4-fluoro-2-prop-2-ynoxyphenyl)-3-[(3-hydroxycyclohexyl)methyl]urea
CID 111475233

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluoro-2-prop-2-ynoxyphenyl)-3-(2-hydroxy-2-thiophen-2-ylpropyl)urea?
The IUPAC name of 1-(4-fluoro-2-prop-2-ynoxyphenyl)-3-(2-hydroxy-2-thiophen-2-ylpropyl)urea (CID 111475239) is 1-(4-fluoro-2-prop-2-ynoxyphenyl)-3-(2-hydroxy-2-thiophen-2-ylpropyl)urea.
What is the SMILES notation for 1-(4-fluoro-2-prop-2-ynoxyphenyl)-3-(2-hydroxy-2-thiophen-2-ylpropyl)urea?
The canonical SMILES for 1-(4-fluoro-2-prop-2-ynoxyphenyl)-3-(2-hydroxy-2-thiophen-2-ylpropyl)urea is C#CCOc1cc(F)ccc1NC(=O)NCC(C)(O)c1cccs1.
What is the InChIKey of 1-(4-fluoro-2-prop-2-ynoxyphenyl)-3-(2-hydroxy-2-thiophen-2-ylpropyl)urea?
The InChIKey is MTIYSAGAVLPFPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2O3S/c1-3-8-23-14-10-12(18)6-7-13(14)20-16(21)19-11-17(2,22)15-5-4-9-24-15/h1,4-7,9-10,22H,8,11H2,2H3,(H2,19,20,21).
What are the key properties of 1-(4-fluoro-2-prop-2-ynoxyphenyl)-3-(2-hydroxy-2-thiophen-2-ylpropyl)urea?
1-(4-fluoro-2-prop-2-ynoxyphenyl)-3-(2-hydroxy-2-thiophen-2-ylpropyl)urea has a molecular weight of 348.40 g/mol, XLogP of 2.93, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluoro-2-prop-2-ynoxyphenyl)-3-(2-hydroxy-2-thiophen-2-ylpropyl)urea is sourced from PubChem (CID 111475239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).