[[2-(2,4-difluorophenoxy)acetyl]amino]thiourea

C9H9F2N3O2S — CID 87565177

IUPAC[[2-(2,4-difluorophenoxy)acetyl]amino]thiourea
SMILESNC(=S)NNC(=O)COc1ccc(F)cc1F
InChIInChI=1S/C9H9F2N3O2S/c10-5-1-2-7(6(11)3-5)16-4-8(15)13-14-9(12)17/h1-3H,4H2,(H,13,15)(H3,12,14,17)
InChIKeyIQEJALHEJXPGRM-UHFFFAOYSA-N
MW261.25 g/mol
LogP0.21
Rot. Bonds3

About [[2-(2,4-difluorophenoxy)acetyl]amino]thiourea

[[2-(2,4-difluorophenoxy)acetyl]amino]thiourea (PubChem CID 87565177) has the molecular formula C9H9F2N3O2S and a molecular weight of 261.25 g/mol. Its IUPAC name is [[2-(2,4-difluorophenoxy)acetyl]amino]thiourea.

Molecular Properties

Compound Name[[2-(2,4-difluorophenoxy)acetyl]amino]thiourea
PubChem CID87565177
Molecular FormulaC9H9F2N3O2S
Molecular Weight261.25 g/mol
Exact Mass261.04
IUPAC Name[[2-(2,4-difluorophenoxy)acetyl]amino]thiourea
SMILESNC(=S)NNC(=O)COc1ccc(F)cc1F
InChIInChI=1S/C9H9F2N3O2S/c10-5-1-2-7(6(11)3-5)16-4-8(15)13-14-9(12)17/h1-3H,4H2,(H,13,15)(H3,12,14,17)
InChIKeyIQEJALHEJXPGRM-UHFFFAOYSA-N
XLogP0.21
TPSA76.38 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.25
LogP ≤ 50.21
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-(2,4-difluorophenoxy)acetyl]amino]thiourea?
The IUPAC name of [[2-(2,4-difluorophenoxy)acetyl]amino]thiourea (CID 87565177) is [[2-(2,4-difluorophenoxy)acetyl]amino]thiourea.
What is the SMILES notation for [[2-(2,4-difluorophenoxy)acetyl]amino]thiourea?
The canonical SMILES for [[2-(2,4-difluorophenoxy)acetyl]amino]thiourea is NC(=S)NNC(=O)COc1ccc(F)cc1F.
What is the InChIKey of [[2-(2,4-difluorophenoxy)acetyl]amino]thiourea?
The InChIKey is IQEJALHEJXPGRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F2N3O2S/c10-5-1-2-7(6(11)3-5)16-4-8(15)13-14-9(12)17/h1-3H,4H2,(H,13,15)(H3,12,14,17).
What are the key properties of [[2-(2,4-difluorophenoxy)acetyl]amino]thiourea?
[[2-(2,4-difluorophenoxy)acetyl]amino]thiourea has a molecular weight of 261.25 g/mol, XLogP of 0.21, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-(2,4-difluorophenoxy)acetyl]amino]thiourea is sourced from PubChem (CID 87565177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).