1-ethyl-3-[[3-(trifluoromethyl)phenyl]methyl]thiourea

C11H13F3N2S — CID 35766929

IUPAC1-ethyl-3-[[3-(trifluoromethyl)phenyl]methyl]thiourea
SMILESCCNC(=S)NCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C11H13F3N2S/c1-2-15-10(17)16-7-8-4-3-5-9(6-8)11(12,13)14/h3-6H,2,7H2,1H3,(H2,15,16,17)
InChIKeyXIQNEMBMXAZZEC-UHFFFAOYSA-N
MW262.30 g/mol
LogP2.69
Rot. Bonds3

About 1-ethyl-3-[[3-(trifluoromethyl)phenyl]methyl]thiourea

1-ethyl-3-[[3-(trifluoromethyl)phenyl]methyl]thiourea (PubChem CID 35766929) has the molecular formula C11H13F3N2S and a molecular weight of 262.30 g/mol. Its IUPAC name is 1-ethyl-3-[[3-(trifluoromethyl)phenyl]methyl]thiourea.

Molecular Properties

Compound Name1-ethyl-3-[[3-(trifluoromethyl)phenyl]methyl]thiourea
PubChem CID35766929
Molecular FormulaC11H13F3N2S
Molecular Weight262.30 g/mol
Exact Mass262.08
IUPAC Name1-ethyl-3-[[3-(trifluoromethyl)phenyl]methyl]thiourea
SMILESCCNC(=S)NCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C11H13F3N2S/c1-2-15-10(17)16-7-8-4-3-5-9(6-8)11(12,13)14/h3-6H,2,7H2,1H3,(H2,15,16,17)
InChIKeyXIQNEMBMXAZZEC-UHFFFAOYSA-N
XLogP2.69
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.30
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(2-hydroxyethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]thiourea
CID 12622964
1-propan-2-yl-3-[[3-(trifluoromethyl)phenyl]methyl]thiourea
CID 27042254
1-ethyl-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111267584
1-(4-acetylphenyl)-3-[[3-(trifluoromethyl)phenyl]methyl]thiourea
CID 19058022
2-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide
CID 159159618
2-[3-(trifluoromethyl)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 26241577
1-benzyl-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 110953874
2-amino-2-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
CID 61265568
1-[(3-methylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]thiourea
CID 100627942
2-[[3-(trifluoromethyl)phenyl]methylcarbamoylamino]butanoic acid
CID 61180903
N-[2-(ethylamino)-2-oxoethyl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 9224353
1-ethyl-3-[1-[3-(trifluoromethyl)phenyl]ethylideneamino]thiourea
CID 5147935

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[[3-(trifluoromethyl)phenyl]methyl]thiourea?
The IUPAC name of 1-ethyl-3-[[3-(trifluoromethyl)phenyl]methyl]thiourea (CID 35766929) is 1-ethyl-3-[[3-(trifluoromethyl)phenyl]methyl]thiourea.
What is the SMILES notation for 1-ethyl-3-[[3-(trifluoromethyl)phenyl]methyl]thiourea?
The canonical SMILES for 1-ethyl-3-[[3-(trifluoromethyl)phenyl]methyl]thiourea is CCNC(=S)NCc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-ethyl-3-[[3-(trifluoromethyl)phenyl]methyl]thiourea?
The InChIKey is XIQNEMBMXAZZEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N2S/c1-2-15-10(17)16-7-8-4-3-5-9(6-8)11(12,13)14/h3-6H,2,7H2,1H3,(H2,15,16,17).
What are the key properties of 1-ethyl-3-[[3-(trifluoromethyl)phenyl]methyl]thiourea?
1-ethyl-3-[[3-(trifluoromethyl)phenyl]methyl]thiourea has a molecular weight of 262.30 g/mol, XLogP of 2.69, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[[3-(trifluoromethyl)phenyl]methyl]thiourea is sourced from PubChem (CID 35766929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).