1-[3-[5-[(4-fluorophenyl)methyl]thiophen-2-yl]prop-2-ynyl]-1-hydroxyurea

C15H13FN2O2S — CID 10542532

IUPAC1-[3-[5-[(4-fluorophenyl)methyl]thiophen-2-yl]prop-2-ynyl]-1-hydroxyurea
SMILESNC(=O)N(O)CC#Cc1ccc(Cc2ccc(F)cc2)s1
InChIInChI=1S/C15H13FN2O2S/c16-12-5-3-11(4-6-12)10-14-8-7-13(21-14)2-1-9-18(20)15(17)19/h3-8,20H,9-10H2,(H2,17,19)
InChIKeyNITPXQZARBUPNY-UHFFFAOYSA-N
MW304.35 g/mol
LogP2.60
Rot. Bonds3

About 1-[3-[5-[(4-fluorophenyl)methyl]thiophen-2-yl]prop-2-ynyl]-1-hydroxyurea

1-[3-[5-[(4-fluorophenyl)methyl]thiophen-2-yl]prop-2-ynyl]-1-hydroxyurea (PubChem CID 10542532) has the molecular formula C15H13FN2O2S and a molecular weight of 304.35 g/mol. Its IUPAC name is 1-[3-[5-[(4-fluorophenyl)methyl]thiophen-2-yl]prop-2-ynyl]-1-hydroxyurea.

Molecular Properties

Compound Name1-[3-[5-[(4-fluorophenyl)methyl]thiophen-2-yl]prop-2-ynyl]-1-hydroxyurea
PubChem CID10542532
Molecular FormulaC15H13FN2O2S
Molecular Weight304.35 g/mol
Exact Mass304.07
IUPAC Name1-[3-[5-[(4-fluorophenyl)methyl]thiophen-2-yl]prop-2-ynyl]-1-hydroxyurea
SMILESNC(=O)N(O)CC#Cc1ccc(Cc2ccc(F)cc2)s1
InChIInChI=1S/C15H13FN2O2S/c16-12-5-3-11(4-6-12)10-14-8-7-13(21-14)2-1-9-18(20)15(17)19/h3-8,20H,9-10H2,(H2,17,19)
InChIKeyNITPXQZARBUPNY-UHFFFAOYSA-N
XLogP2.60
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 52.60
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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Frequently Asked Questions

What is the IUPAC name of 1-[3-[5-[(4-fluorophenyl)methyl]thiophen-2-yl]prop-2-ynyl]-1-hydroxyurea?
The IUPAC name of 1-[3-[5-[(4-fluorophenyl)methyl]thiophen-2-yl]prop-2-ynyl]-1-hydroxyurea (CID 10542532) is 1-[3-[5-[(4-fluorophenyl)methyl]thiophen-2-yl]prop-2-ynyl]-1-hydroxyurea.
What is the SMILES notation for 1-[3-[5-[(4-fluorophenyl)methyl]thiophen-2-yl]prop-2-ynyl]-1-hydroxyurea?
The canonical SMILES for 1-[3-[5-[(4-fluorophenyl)methyl]thiophen-2-yl]prop-2-ynyl]-1-hydroxyurea is NC(=O)N(O)CC#Cc1ccc(Cc2ccc(F)cc2)s1.
What is the InChIKey of 1-[3-[5-[(4-fluorophenyl)methyl]thiophen-2-yl]prop-2-ynyl]-1-hydroxyurea?
The InChIKey is NITPXQZARBUPNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN2O2S/c16-12-5-3-11(4-6-12)10-14-8-7-13(21-14)2-1-9-18(20)15(17)19/h3-8,20H,9-10H2,(H2,17,19).
What are the key properties of 1-[3-[5-[(4-fluorophenyl)methyl]thiophen-2-yl]prop-2-ynyl]-1-hydroxyurea?
1-[3-[5-[(4-fluorophenyl)methyl]thiophen-2-yl]prop-2-ynyl]-1-hydroxyurea has a molecular weight of 304.35 g/mol, XLogP of 2.60, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[5-[(4-fluorophenyl)methyl]thiophen-2-yl]prop-2-ynyl]-1-hydroxyurea is sourced from PubChem (CID 10542532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).