1-(2-fluorophenyl)-3-(pyridine-2-carbonylamino)thiourea

C13H11FN4OS — CID 9468659

IUPAC1-(2-fluorophenyl)-3-(pyridine-2-carbonylamino)thiourea
SMILESO=C(NNC(=S)Nc1ccccc1F)c1ccccn1
InChIInChI=1S/C13H11FN4OS/c14-9-5-1-2-6-10(9)16-13(20)18-17-12(19)11-7-3-4-8-15-11/h1-8H,(H,17,19)(H2,16,18,20)
InChIKeyUWTJJFOIPAUDSO-UHFFFAOYSA-N
MW290.32 g/mol
LogP1.85
Rot. Bonds2

About 1-(2-fluorophenyl)-3-(pyridine-2-carbonylamino)thiourea

1-(2-fluorophenyl)-3-(pyridine-2-carbonylamino)thiourea (PubChem CID 9468659) has the molecular formula C13H11FN4OS and a molecular weight of 290.32 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-3-(pyridine-2-carbonylamino)thiourea.

Molecular Properties

Compound Name1-(2-fluorophenyl)-3-(pyridine-2-carbonylamino)thiourea
PubChem CID9468659
Molecular FormulaC13H11FN4OS
Molecular Weight290.32 g/mol
Exact Mass290.06
IUPAC Name1-(2-fluorophenyl)-3-(pyridine-2-carbonylamino)thiourea
SMILESO=C(NNC(=S)Nc1ccccc1F)c1ccccn1
InChIInChI=1S/C13H11FN4OS/c14-9-5-1-2-6-10(9)16-13(20)18-17-12(19)11-7-3-4-8-15-11/h1-8H,(H,17,19)(H2,16,18,20)
InChIKeyUWTJJFOIPAUDSO-UHFFFAOYSA-N
XLogP1.85
TPSA66.05 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)-3-(pyridine-2-carbonylamino)thiourea?
The IUPAC name of 1-(2-fluorophenyl)-3-(pyridine-2-carbonylamino)thiourea (CID 9468659) is 1-(2-fluorophenyl)-3-(pyridine-2-carbonylamino)thiourea.
What is the SMILES notation for 1-(2-fluorophenyl)-3-(pyridine-2-carbonylamino)thiourea?
The canonical SMILES for 1-(2-fluorophenyl)-3-(pyridine-2-carbonylamino)thiourea is O=C(NNC(=S)Nc1ccccc1F)c1ccccn1.
What is the InChIKey of 1-(2-fluorophenyl)-3-(pyridine-2-carbonylamino)thiourea?
The InChIKey is UWTJJFOIPAUDSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN4OS/c14-9-5-1-2-6-10(9)16-13(20)18-17-12(19)11-7-3-4-8-15-11/h1-8H,(H,17,19)(H2,16,18,20).
What are the key properties of 1-(2-fluorophenyl)-3-(pyridine-2-carbonylamino)thiourea?
1-(2-fluorophenyl)-3-(pyridine-2-carbonylamino)thiourea has a molecular weight of 290.32 g/mol, XLogP of 1.85, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)-3-(pyridine-2-carbonylamino)thiourea is sourced from PubChem (CID 9468659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).