1-[2-methyl-5-(trifluoromethyl)phenyl]-3-propan-2-ylthiourea

C12H15F3N2S — CID 115669217

IUPAC1-[2-methyl-5-(trifluoromethyl)phenyl]-3-propan-2-ylthiourea
SMILESCc1ccc(C(F)(F)F)cc1NC(=S)NC(C)C
InChIInChI=1S/C12H15F3N2S/c1-7(2)16-11(18)17-10-6-9(12(13,14)15)5-4-8(10)3/h4-7H,1-3H3,(H2,16,17,18)
InChIKeyIFZUOFZOKXAOHJ-UHFFFAOYSA-N
MW276.33 g/mol
LogP3.71
Rot. Bonds2

About 1-[2-methyl-5-(trifluoromethyl)phenyl]-3-propan-2-ylthiourea

1-[2-methyl-5-(trifluoromethyl)phenyl]-3-propan-2-ylthiourea (PubChem CID 115669217) has the molecular formula C12H15F3N2S and a molecular weight of 276.33 g/mol. Its IUPAC name is 1-[2-methyl-5-(trifluoromethyl)phenyl]-3-propan-2-ylthiourea.

Molecular Properties

Compound Name1-[2-methyl-5-(trifluoromethyl)phenyl]-3-propan-2-ylthiourea
PubChem CID115669217
Molecular FormulaC12H15F3N2S
Molecular Weight276.33 g/mol
Exact Mass276.09
IUPAC Name1-[2-methyl-5-(trifluoromethyl)phenyl]-3-propan-2-ylthiourea
SMILESCc1ccc(C(F)(F)F)cc1NC(=S)NC(C)C
InChIInChI=1S/C12H15F3N2S/c1-7(2)16-11(18)17-10-6-9(12(13,14)15)5-4-8(10)3/h4-7H,1-3H3,(H2,16,17,18)
InChIKeyIFZUOFZOKXAOHJ-UHFFFAOYSA-N
XLogP3.71
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 53.71
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-methyl-5-(trifluoromethyl)phenyl]-2-propan-2-ylguanidine
CID 66476623
3-[2-methyl-5-(trifluoromethyl)anilino]-N-propan-2-ylpropanamide
CID 66481346
1-[2-methyl-5-(trifluoromethyl)anilino]propan-2-ol
CID 66479358
(2S)-1-[2-methyl-5-(trifluoromethyl)anilino]propan-2-ol
CID 106932273
2,2-dimethyl-N-[2-methyl-5-(trifluoromethyl)phenyl]propanamide
CID 66475481
2-methyl-N-[2-methyl-5-(trifluoromethyl)phenyl]prop-2-enamide
CID 143016974
N-[2-methyl-5-(trifluoromethyl)phenyl]-2-propan-2-yloxyacetamide
CID 112696057
2-methyl-N-(3-methylpentan-2-yl)-5-(trifluoromethyl)aniline
CID 66478753
N-butan-2-yl-2-[2-methyl-5-(trifluoromethyl)anilino]acetamide
CID 66476966
3-[2-methyl-5-(trifluoromethyl)anilino]butanoic acid
CID 66480950
2-methyl-N-(6,6,6-trifluorohexan-2-yl)-5-(trifluoromethyl)aniline
CID 116534878
2-methyl-N-oxido-5-(trifluoromethyl)aniline
CID 176656270

Frequently Asked Questions

What is the IUPAC name of 1-[2-methyl-5-(trifluoromethyl)phenyl]-3-propan-2-ylthiourea?
The IUPAC name of 1-[2-methyl-5-(trifluoromethyl)phenyl]-3-propan-2-ylthiourea (CID 115669217) is 1-[2-methyl-5-(trifluoromethyl)phenyl]-3-propan-2-ylthiourea.
What is the SMILES notation for 1-[2-methyl-5-(trifluoromethyl)phenyl]-3-propan-2-ylthiourea?
The canonical SMILES for 1-[2-methyl-5-(trifluoromethyl)phenyl]-3-propan-2-ylthiourea is Cc1ccc(C(F)(F)F)cc1NC(=S)NC(C)C.
What is the InChIKey of 1-[2-methyl-5-(trifluoromethyl)phenyl]-3-propan-2-ylthiourea?
The InChIKey is IFZUOFZOKXAOHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2S/c1-7(2)16-11(18)17-10-6-9(12(13,14)15)5-4-8(10)3/h4-7H,1-3H3,(H2,16,17,18).
What are the key properties of 1-[2-methyl-5-(trifluoromethyl)phenyl]-3-propan-2-ylthiourea?
1-[2-methyl-5-(trifluoromethyl)phenyl]-3-propan-2-ylthiourea has a molecular weight of 276.33 g/mol, XLogP of 3.71, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methyl-5-(trifluoromethyl)phenyl]-3-propan-2-ylthiourea is sourced from PubChem (CID 115669217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).