[2-(trifluoromethyl)anilino]thiourea

C8H8F3N3S — CID 54297907

IUPAC[2-(trifluoromethyl)anilino]thiourea
SMILESNC(=S)NNc1ccccc1C(F)(F)F
InChIInChI=1S/C8H8F3N3S/c9-8(10,11)5-3-1-2-4-6(5)13-14-7(12)15/h1-4,13H,(H3,12,14,15)
InChIKeySCBJTKXQQDZAAO-UHFFFAOYSA-N
MW235.23 g/mol
LogP1.87
Rot. Bonds2

About [2-(trifluoromethyl)anilino]thiourea

[2-(trifluoromethyl)anilino]thiourea (PubChem CID 54297907) has the molecular formula C8H8F3N3S and a molecular weight of 235.23 g/mol. Its IUPAC name is [2-(trifluoromethyl)anilino]thiourea.

Molecular Properties

Compound Name[2-(trifluoromethyl)anilino]thiourea
PubChem CID54297907
Molecular FormulaC8H8F3N3S
Molecular Weight235.23 g/mol
Exact Mass235.04
IUPAC Name[2-(trifluoromethyl)anilino]thiourea
SMILESNC(=S)NNc1ccccc1C(F)(F)F
InChIInChI=1S/C8H8F3N3S/c9-8(10,11)5-3-1-2-4-6(5)13-14-7(12)15/h1-4,13H,(H3,12,14,15)
InChIKeySCBJTKXQQDZAAO-UHFFFAOYSA-N
XLogP1.87
TPSA50.08 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.23
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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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Related Compounds

[2-(trifluoromethyl)anilino]urea
CID 141255172
1-ethyl-3-[2-(trifluoromethyl)anilino]thiourea
CID 18289668
1-carbamothioyl-3-[2-(trifluoromethyl)phenyl]urea
CID 134125791
[[2-[2-(trifluoromethyl)phenyl]acetyl]amino]thiourea
CID 90874503
1-chloro-2-[2-(trifluoromethyl)phenyl]hydrazine
CID 175316529
1-(diaminomethylideneamino)-3-[2-(trifluoromethyl)phenyl]thiourea
CID 45033850
N'-[2-(trifluoromethyl)phenyl]thiophene-2-carbohydrazide
CID 2811204
[2-bromo-3-(trifluoromethyl)phenyl]thiourea
CID 139263934
4-iodo-N'-[2-(trifluoromethyl)phenyl]benzohydrazide
CID 55343394
[[2-[2-(trifluoromethyl)phenoxy]acetyl]amino]thiourea
CID 87565289
3-fluoro-4-[2-(trifluoromethyl)anilino]benzenecarbothioamide
CID 43657722
(1Z)-2-amino-2-sulfanylidene-N-[2-(trifluoromethyl)anilino]ethanimidoyl cyanide
CID 5372832

Frequently Asked Questions

What is the IUPAC name of [2-(trifluoromethyl)anilino]thiourea?
The IUPAC name of [2-(trifluoromethyl)anilino]thiourea (CID 54297907) is [2-(trifluoromethyl)anilino]thiourea.
What is the SMILES notation for [2-(trifluoromethyl)anilino]thiourea?
The canonical SMILES for [2-(trifluoromethyl)anilino]thiourea is NC(=S)NNc1ccccc1C(F)(F)F.
What is the InChIKey of [2-(trifluoromethyl)anilino]thiourea?
The InChIKey is SCBJTKXQQDZAAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F3N3S/c9-8(10,11)5-3-1-2-4-6(5)13-14-7(12)15/h1-4,13H,(H3,12,14,15).
What are the key properties of [2-(trifluoromethyl)anilino]thiourea?
[2-(trifluoromethyl)anilino]thiourea has a molecular weight of 235.23 g/mol, XLogP of 1.87, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(trifluoromethyl)anilino]thiourea is sourced from PubChem (CID 54297907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).