1-ethyl-3-[2-(trifluoromethyl)anilino]thiourea

C10H12F3N3S — CID 18289668

IUPAC1-ethyl-3-[2-(trifluoromethyl)anilino]thiourea
SMILESCCNC(=S)NNc1ccccc1C(F)(F)F
InChIInChI=1S/C10H12F3N3S/c1-2-14-9(17)16-15-8-6-4-3-5-7(8)10(11,12)13/h3-6,15H,2H2,1H3,(H2,14,16,17)
InChIKeyINCCLFMCIGQDSX-UHFFFAOYSA-N
MW263.29 g/mol
LogP2.52
Rot. Bonds3

About 1-ethyl-3-[2-(trifluoromethyl)anilino]thiourea

1-ethyl-3-[2-(trifluoromethyl)anilino]thiourea (PubChem CID 18289668) has the molecular formula C10H12F3N3S and a molecular weight of 263.29 g/mol. Its IUPAC name is 1-ethyl-3-[2-(trifluoromethyl)anilino]thiourea.

Molecular Properties

Compound Name1-ethyl-3-[2-(trifluoromethyl)anilino]thiourea
PubChem CID18289668
Molecular FormulaC10H12F3N3S
Molecular Weight263.29 g/mol
Exact Mass263.07
IUPAC Name1-ethyl-3-[2-(trifluoromethyl)anilino]thiourea
SMILESCCNC(=S)NNc1ccccc1C(F)(F)F
InChIInChI=1S/C10H12F3N3S/c1-2-14-9(17)16-15-8-6-4-3-5-7(8)10(11,12)13/h3-6,15H,2H2,1H3,(H2,14,16,17)
InChIKeyINCCLFMCIGQDSX-UHFFFAOYSA-N
XLogP2.52
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 52.52
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]thiourea
CID 54297907
1-pentan-2-yl-3-[2-(trifluoromethyl)phenyl]thiourea
CID 19652324
[2-(trifluoromethyl)anilino]urea
CID 141255172
1-ethyl-3-[[2-(trifluoromethyl)phenyl]methylideneamino]thiourea
CID 3287198
1,1-di(butan-2-yl)-3-[2-(trifluoromethyl)phenyl]thiourea
CID 17284648
1-heptan-2-yl-3-[2-(trifluoromethyl)phenyl]thiourea
CID 19650949
1-(2-benzoylphenyl)-3-[2-(trifluoromethyl)phenyl]thiourea
CID 17255689
N'-(2-phenylethyl)-N-[2-(trifluoromethyl)anilino]propanimidamide
CID 25018844
1-ethyl-3-(4-fluoroanilino)thiourea
CID 8669166
1-chloro-2-[2-(trifluoromethyl)phenyl]hydrazine
CID 175316529
3-(ethylamino)-2-methyl-N-[2-(trifluoromethyl)phenyl]propanamide
CID 62853226
1-[(Z)-1-(4-fluorophenyl)propylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea
CID 7612887

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(trifluoromethyl)anilino]thiourea?
The IUPAC name of 1-ethyl-3-[2-(trifluoromethyl)anilino]thiourea (CID 18289668) is 1-ethyl-3-[2-(trifluoromethyl)anilino]thiourea.
What is the SMILES notation for 1-ethyl-3-[2-(trifluoromethyl)anilino]thiourea?
The canonical SMILES for 1-ethyl-3-[2-(trifluoromethyl)anilino]thiourea is CCNC(=S)NNc1ccccc1C(F)(F)F.
What is the InChIKey of 1-ethyl-3-[2-(trifluoromethyl)anilino]thiourea?
The InChIKey is INCCLFMCIGQDSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3N3S/c1-2-14-9(17)16-15-8-6-4-3-5-7(8)10(11,12)13/h3-6,15H,2H2,1H3,(H2,14,16,17).
What are the key properties of 1-ethyl-3-[2-(trifluoromethyl)anilino]thiourea?
1-ethyl-3-[2-(trifluoromethyl)anilino]thiourea has a molecular weight of 263.29 g/mol, XLogP of 2.52, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(trifluoromethyl)anilino]thiourea is sourced from PubChem (CID 18289668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).