1-[4-[5-[(E)-2-(4-fluorophenyl)ethenyl]thiophen-2-yl]but-3-yn-2-yl]-1-hydroxyurea

C17H15FN2O2S — CID 19963268

IUPAC1-[4-[5-[(E)-2-(4-fluorophenyl)ethenyl]thiophen-2-yl]but-3-yn-2-yl]-1-hydroxyurea
SMILESCC(C#Cc1ccc(/C=C/c2ccc(F)cc2)s1)N(O)C(N)=O
InChIInChI=1S/C17H15FN2O2S/c1-12(20(22)17(19)21)2-8-15-10-11-16(23-15)9-5-13-3-6-14(18)7-4-13/h3-7,9-12,22H,1H3,(H2,19,21)/b9-5+
InChIKeyKRGHVASFOKAARN-WEVVVXLNSA-N
MW330.38 g/mol
LogP3.57
Rot. Bonds3

About 1-[4-[5-[(E)-2-(4-fluorophenyl)ethenyl]thiophen-2-yl]but-3-yn-2-yl]-1-hydroxyurea

1-[4-[5-[(E)-2-(4-fluorophenyl)ethenyl]thiophen-2-yl]but-3-yn-2-yl]-1-hydroxyurea (PubChem CID 19963268) has the molecular formula C17H15FN2O2S and a molecular weight of 330.38 g/mol. Its IUPAC name is 1-[4-[5-[(E)-2-(4-fluorophenyl)ethenyl]thiophen-2-yl]but-3-yn-2-yl]-1-hydroxyurea.

Molecular Properties

Compound Name1-[4-[5-[(E)-2-(4-fluorophenyl)ethenyl]thiophen-2-yl]but-3-yn-2-yl]-1-hydroxyurea
PubChem CID19963268
Molecular FormulaC17H15FN2O2S
Molecular Weight330.38 g/mol
Exact Mass330.08
IUPAC Name1-[4-[5-[(E)-2-(4-fluorophenyl)ethenyl]thiophen-2-yl]but-3-yn-2-yl]-1-hydroxyurea
SMILESCC(C#Cc1ccc(/C=C/c2ccc(F)cc2)s1)N(O)C(N)=O
InChIInChI=1S/C17H15FN2O2S/c1-12(20(22)17(19)21)2-8-15-10-11-16(23-15)9-5-13-3-6-14(18)7-4-13/h3-7,9-12,22H,1H3,(H2,19,21)/b9-5+
InChIKeyKRGHVASFOKAARN-WEVVVXLNSA-N
XLogP3.57
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

Atreleuton
CID 3086671
N-[3-(1-benzothien-2-yl)-1-methylprop-2-ynyl]-N-hydroxyurea
CID 4143121
Cox/5-LO-IN-1
CID 9883481
(S)-(-)-N-{3-[5-(4-fluorobenzyl)thien-2-yl]-1-methylprop-2-ynyl}-N-hydroxyurea
CID 9905075
N-{3-[5-(4-fluorobenzyl)thien-2-yl]prop-2-ynyl}-N-hydroxyurea
CID 10542532
N-hydroxy-N-[1-(5-phenylthien-2-yl)ethyl]urea
CID 10801450
N-hydroxy-N-(1-{5-[(E)-2-phenylvinyl]thien-2-yl}ethyl)urea
CID 44301906
[(2S)-4-(5-benzylthiophen-2-yl)but-3-yn-2-yl]urea
CID 66833621
1-Hydroxy-1-[1-[5-(2-phenylethenyl)thiophen-2-yl]ethyl]urea
CID 23732148
1-[(2S)-4-(5-benzylthiophen-2-yl)but-3-yn-2-yl]-1-hydroxyurea
CID 154699712
1-[3-[5-[(4-Fluorophenyl)methyl]thiophen-2-yl]cyclopent-2-en-1-yl]-1-hydroxyurea
CID 9905641
1-[(E)-4-[5-[(4-fluorophenyl)methyl]thiophen-2-yl]but-3-en-2-yl]-1-hydroxyurea
CID 9948983

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-[(E)-2-(4-fluorophenyl)ethenyl]thiophen-2-yl]but-3-yn-2-yl]-1-hydroxyurea?
The IUPAC name of 1-[4-[5-[(E)-2-(4-fluorophenyl)ethenyl]thiophen-2-yl]but-3-yn-2-yl]-1-hydroxyurea (CID 19963268) is 1-[4-[5-[(E)-2-(4-fluorophenyl)ethenyl]thiophen-2-yl]but-3-yn-2-yl]-1-hydroxyurea.
What is the SMILES notation for 1-[4-[5-[(E)-2-(4-fluorophenyl)ethenyl]thiophen-2-yl]but-3-yn-2-yl]-1-hydroxyurea?
The canonical SMILES for 1-[4-[5-[(E)-2-(4-fluorophenyl)ethenyl]thiophen-2-yl]but-3-yn-2-yl]-1-hydroxyurea is CC(C#Cc1ccc(/C=C/c2ccc(F)cc2)s1)N(O)C(N)=O.
What is the InChIKey of 1-[4-[5-[(E)-2-(4-fluorophenyl)ethenyl]thiophen-2-yl]but-3-yn-2-yl]-1-hydroxyurea?
The InChIKey is KRGHVASFOKAARN-WEVVVXLNSA-N. The full InChI is InChI=1S/C17H15FN2O2S/c1-12(20(22)17(19)21)2-8-15-10-11-16(23-15)9-5-13-3-6-14(18)7-4-13/h3-7,9-12,22H,1H3,(H2,19,21)/b9-5+.
What are the key properties of 1-[4-[5-[(E)-2-(4-fluorophenyl)ethenyl]thiophen-2-yl]but-3-yn-2-yl]-1-hydroxyurea?
1-[4-[5-[(E)-2-(4-fluorophenyl)ethenyl]thiophen-2-yl]but-3-yn-2-yl]-1-hydroxyurea has a molecular weight of 330.38 g/mol, XLogP of 3.57, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-[(E)-2-(4-fluorophenyl)ethenyl]thiophen-2-yl]but-3-yn-2-yl]-1-hydroxyurea is sourced from PubChem (CID 19963268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).