(7-fluoro-3-oxo-1,2-dihydroisoindol-5-yl)thiourea

C9H8FN3OS — CID 169359243

IUPAC(7-fluoro-3-oxo-1,2-dihydroisoindol-5-yl)thiourea
SMILESNC(=S)Nc1cc(F)c2c(c1)C(=O)NC2
InChIInChI=1S/C9H8FN3OS/c10-7-2-4(13-9(11)15)1-5-6(7)3-12-8(5)14/h1-2H,3H2,(H,12,14)(H3,11,13,15)
InChIKeyOGEBMMTZTDGJGD-UHFFFAOYSA-N
MW225.25 g/mol
LogP0.72
Rot. Bonds1

About (7-fluoro-3-oxo-1,2-dihydroisoindol-5-yl)thiourea

(7-fluoro-3-oxo-1,2-dihydroisoindol-5-yl)thiourea (PubChem CID 169359243) has the molecular formula C9H8FN3OS and a molecular weight of 225.25 g/mol. Its IUPAC name is (7-fluoro-3-oxo-1,2-dihydroisoindol-5-yl)thiourea.

Molecular Properties

Compound Name(7-fluoro-3-oxo-1,2-dihydroisoindol-5-yl)thiourea
PubChem CID169359243
Molecular FormulaC9H8FN3OS
Molecular Weight225.25 g/mol
Exact Mass225.04
IUPAC Name(7-fluoro-3-oxo-1,2-dihydroisoindol-5-yl)thiourea
SMILESNC(=S)Nc1cc(F)c2c(c1)C(=O)NC2
InChIInChI=1S/C9H8FN3OS/c10-7-2-4(13-9(11)15)1-5-6(7)3-12-8(5)14/h1-2H,3H2,(H,12,14)(H3,11,13,15)
InChIKeyOGEBMMTZTDGJGD-UHFFFAOYSA-N
XLogP0.72
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.25
LogP ≤ 50.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (7-fluoro-3-oxo-1,2-dihydroisoindol-5-yl)thiourea?
The IUPAC name of (7-fluoro-3-oxo-1,2-dihydroisoindol-5-yl)thiourea (CID 169359243) is (7-fluoro-3-oxo-1,2-dihydroisoindol-5-yl)thiourea.
What is the SMILES notation for (7-fluoro-3-oxo-1,2-dihydroisoindol-5-yl)thiourea?
The canonical SMILES for (7-fluoro-3-oxo-1,2-dihydroisoindol-5-yl)thiourea is NC(=S)Nc1cc(F)c2c(c1)C(=O)NC2.
What is the InChIKey of (7-fluoro-3-oxo-1,2-dihydroisoindol-5-yl)thiourea?
The InChIKey is OGEBMMTZTDGJGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8FN3OS/c10-7-2-4(13-9(11)15)1-5-6(7)3-12-8(5)14/h1-2H,3H2,(H,12,14)(H3,11,13,15).
What are the key properties of (7-fluoro-3-oxo-1,2-dihydroisoindol-5-yl)thiourea?
(7-fluoro-3-oxo-1,2-dihydroisoindol-5-yl)thiourea has a molecular weight of 225.25 g/mol, XLogP of 0.72, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7-fluoro-3-oxo-1,2-dihydroisoindol-5-yl)thiourea is sourced from PubChem (CID 169359243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).