[[2-(3-fluorophenoxy)acetyl]amino]thiourea

C9H10FN3O2S — CID 90764107

IUPAC[[2-(3-fluorophenoxy)acetyl]amino]thiourea
SMILESNC(=S)NNC(=O)COc1cccc(F)c1
InChIInChI=1S/C9H10FN3O2S/c10-6-2-1-3-7(4-6)15-5-8(14)12-13-9(11)16/h1-4H,5H2,(H,12,14)(H3,11,13,16)
InChIKeyXRNMTVIJIIWBKU-UHFFFAOYSA-N
MW243.26 g/mol
LogP0.07
Rot. Bonds3

About [[2-(3-fluorophenoxy)acetyl]amino]thiourea

[[2-(3-fluorophenoxy)acetyl]amino]thiourea (PubChem CID 90764107) has the molecular formula C9H10FN3O2S and a molecular weight of 243.26 g/mol. Its IUPAC name is [[2-(3-fluorophenoxy)acetyl]amino]thiourea.

Molecular Properties

Compound Name[[2-(3-fluorophenoxy)acetyl]amino]thiourea
PubChem CID90764107
Molecular FormulaC9H10FN3O2S
Molecular Weight243.26 g/mol
Exact Mass243.05
IUPAC Name[[2-(3-fluorophenoxy)acetyl]amino]thiourea
SMILESNC(=S)NNC(=O)COc1cccc(F)c1
InChIInChI=1S/C9H10FN3O2S/c10-6-2-1-3-7(4-6)15-5-8(14)12-13-9(11)16/h1-4H,5H2,(H,12,14)(H3,11,13,16)
InChIKeyXRNMTVIJIIWBKU-UHFFFAOYSA-N
XLogP0.07
TPSA76.38 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.26
LogP ≤ 50.07
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 [[2-(3-fluorophenoxy)acetyl]amino]thiourea?
The IUPAC name of [[2-(3-fluorophenoxy)acetyl]amino]thiourea (CID 90764107) is [[2-(3-fluorophenoxy)acetyl]amino]thiourea.
What is the SMILES notation for [[2-(3-fluorophenoxy)acetyl]amino]thiourea?
The canonical SMILES for [[2-(3-fluorophenoxy)acetyl]amino]thiourea is NC(=S)NNC(=O)COc1cccc(F)c1.
What is the InChIKey of [[2-(3-fluorophenoxy)acetyl]amino]thiourea?
The InChIKey is XRNMTVIJIIWBKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10FN3O2S/c10-6-2-1-3-7(4-6)15-5-8(14)12-13-9(11)16/h1-4H,5H2,(H,12,14)(H3,11,13,16).
What are the key properties of [[2-(3-fluorophenoxy)acetyl]amino]thiourea?
[[2-(3-fluorophenoxy)acetyl]amino]thiourea has a molecular weight of 243.26 g/mol, XLogP of 0.07, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-(3-fluorophenoxy)acetyl]amino]thiourea is sourced from PubChem (CID 90764107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).