[[2-[2-(trifluoromethyl)phenoxy]acetyl]amino]thiourea

C10H10F3N3O2S — CID 87565289

IUPAC[[2-[2-(trifluoromethyl)phenoxy]acetyl]amino]thiourea
SMILESNC(=S)NNC(=O)COc1ccccc1C(F)(F)F
InChIInChI=1S/C10H10F3N3O2S/c11-10(12,13)6-3-1-2-4-7(6)18-5-8(17)15-16-9(14)19/h1-4H,5H2,(H,15,17)(H3,14,16,19)
InChIKeyXISSXDXFJCKCFS-UHFFFAOYSA-N
MW293.27 g/mol
LogP0.95
Rot. Bonds3

About [[2-[2-(trifluoromethyl)phenoxy]acetyl]amino]thiourea

[[2-[2-(trifluoromethyl)phenoxy]acetyl]amino]thiourea (PubChem CID 87565289) has the molecular formula C10H10F3N3O2S and a molecular weight of 293.27 g/mol. Its IUPAC name is [[2-[2-(trifluoromethyl)phenoxy]acetyl]amino]thiourea.

Molecular Properties

Compound Name[[2-[2-(trifluoromethyl)phenoxy]acetyl]amino]thiourea
PubChem CID87565289
Molecular FormulaC10H10F3N3O2S
Molecular Weight293.27 g/mol
Exact Mass293.04
IUPAC Name[[2-[2-(trifluoromethyl)phenoxy]acetyl]amino]thiourea
SMILESNC(=S)NNC(=O)COc1ccccc1C(F)(F)F
InChIInChI=1S/C10H10F3N3O2S/c11-10(12,13)6-3-1-2-4-7(6)18-5-8(17)15-16-9(14)19/h1-4H,5H2,(H,15,17)(H3,14,16,19)
InChIKeyXISSXDXFJCKCFS-UHFFFAOYSA-N
XLogP0.95
TPSA76.38 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.27
LogP ≤ 50.95
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'}

Analyze [[2-[2-(trifluoromethyl)phenoxy]acetyl]amino]thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[[2-[2-(trifluoromethyl)phenyl]acetyl]amino]thiourea
CID 90874503
N-(4-hydroxyphenyl)-2-[2-(trifluoromethyl)phenoxy]acetamide
CID 164545151
[[2-[2-(trifluoromethoxy)phenyl]acetyl]amino]thiourea
CID 87565512
N-[2-(2-methoxyphenoxy)ethyl]-2-[2-(trifluoromethyl)phenoxy]acetamide
CID 46546443
5-chloro-2-hydroxy-N'-[2-[2-(trifluoromethyl)phenoxy]acetyl]benzohydrazide
CID 55628971
N-(3-amino-3-sulfanylidenepropyl)-N-methyl-2-[2-(trifluoromethyl)phenoxy]acetamide
CID 43291238
N-[(1-hydroxycycloheptyl)methyl]-2-[2-(trifluoromethyl)phenoxy]acetamide
CID 86974243
2-(2,2,2-trifluoroethoxy)benzamide;hydrochloride
CID 160645363
N-(6-tert-butylpyridazin-3-yl)-2-[2-(trifluoromethyl)phenoxy]acetamide
CID 86970855
N-(2,5-difluorophenyl)-2-[2-(trifluoromethyl)phenoxy]acetamide
CID 39088986
1-methoxy-3-[2-(trifluoromethyl)phenoxy]propan-2-one
CID 107507935
2-[2-[2-[2-(2-chlorophenoxy)acetyl]hydrazinyl]-2-oxoethoxy]benzamide
CID 9085660

Frequently Asked Questions

What is the IUPAC name of [[2-[2-(trifluoromethyl)phenoxy]acetyl]amino]thiourea?
The IUPAC name of [[2-[2-(trifluoromethyl)phenoxy]acetyl]amino]thiourea (CID 87565289) is [[2-[2-(trifluoromethyl)phenoxy]acetyl]amino]thiourea.
What is the SMILES notation for [[2-[2-(trifluoromethyl)phenoxy]acetyl]amino]thiourea?
The canonical SMILES for [[2-[2-(trifluoromethyl)phenoxy]acetyl]amino]thiourea is NC(=S)NNC(=O)COc1ccccc1C(F)(F)F.
What is the InChIKey of [[2-[2-(trifluoromethyl)phenoxy]acetyl]amino]thiourea?
The InChIKey is XISSXDXFJCKCFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3N3O2S/c11-10(12,13)6-3-1-2-4-7(6)18-5-8(17)15-16-9(14)19/h1-4H,5H2,(H,15,17)(H3,14,16,19).
What are the key properties of [[2-[2-(trifluoromethyl)phenoxy]acetyl]amino]thiourea?
[[2-[2-(trifluoromethyl)phenoxy]acetyl]amino]thiourea has a molecular weight of 293.27 g/mol, XLogP of 0.95, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-[2-(trifluoromethyl)phenoxy]acetyl]amino]thiourea is sourced from PubChem (CID 87565289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).