[5-methyl-2-(trifluoromethyl)phenyl]thiourea

C9H9F3N2S — CID 86633158

IUPAC[5-methyl-2-(trifluoromethyl)phenyl]thiourea
SMILESCc1ccc(C(F)(F)F)c(NC(N)=S)c1
InChIInChI=1S/C9H9F3N2S/c1-5-2-3-6(9(10,11)12)7(4-5)14-8(13)15/h2-4H,1H3,(H3,13,14,15)
InChIKeySCWCSWOMXADLLZ-UHFFFAOYSA-N
MW234.25 g/mol
LogP2.67
Rot. Bonds1

About [5-methyl-2-(trifluoromethyl)phenyl]thiourea

[5-methyl-2-(trifluoromethyl)phenyl]thiourea (PubChem CID 86633158) has the molecular formula C9H9F3N2S and a molecular weight of 234.25 g/mol. Its IUPAC name is [5-methyl-2-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name[5-methyl-2-(trifluoromethyl)phenyl]thiourea
PubChem CID86633158
Molecular FormulaC9H9F3N2S
Molecular Weight234.25 g/mol
Exact Mass234.04
IUPAC Name[5-methyl-2-(trifluoromethyl)phenyl]thiourea
SMILESCc1ccc(C(F)(F)F)c(NC(N)=S)c1
InChIInChI=1S/C9H9F3N2S/c1-5-2-3-6(9(10,11)12)7(4-5)14-8(13)15/h2-4H,1H3,(H3,13,14,15)
InChIKeySCWCSWOMXADLLZ-UHFFFAOYSA-N
XLogP2.67
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 52.67
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

[5-methyl-2-(trifluoromethyl)phenyl]hydrazine;hydrochloride
CID 69179187
[5-(diethylamino)-2-(trifluoromethyl)phenyl]thiourea
CID 59626935
(2-bromo-5-methylphenyl)thiourea
CID 82757187
(2-iodo-4-methylphenyl)thiourea
CID 44622934
[2-bromo-3-(trifluoromethyl)phenyl]thiourea
CID 139263934
[3-chloro-4-(trifluoromethyl)phenyl]thiourea
CID 152709194
3-[5-methyl-2-(trifluoromethyl)anilino]propane-1,2-diol
CID 168593240
[2-chloro-5-fluoro-3-(trifluoromethyl)phenyl]thiourea
CID 169358029
2-(carbamothioylamino)-5-methylbenzenesulfonic acid
CID 169359913
1-(2-fluoro-5-methylphenyl)-3-[2-(trifluoromethyl)phenyl]urea
CID 46859836
4-tert-butyl-3-(carbamothioylamino)benzoic acid
CID 169358028
[2-methoxy-5-(trifluoromethyl)phenyl]thiourea
CID 75176632

Frequently Asked Questions

What is the IUPAC name of [5-methyl-2-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of [5-methyl-2-(trifluoromethyl)phenyl]thiourea (CID 86633158) is [5-methyl-2-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for [5-methyl-2-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for [5-methyl-2-(trifluoromethyl)phenyl]thiourea is Cc1ccc(C(F)(F)F)c(NC(N)=S)c1.
What is the InChIKey of [5-methyl-2-(trifluoromethyl)phenyl]thiourea?
The InChIKey is SCWCSWOMXADLLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N2S/c1-5-2-3-6(9(10,11)12)7(4-5)14-8(13)15/h2-4H,1H3,(H3,13,14,15).
What are the key properties of [5-methyl-2-(trifluoromethyl)phenyl]thiourea?
[5-methyl-2-(trifluoromethyl)phenyl]thiourea has a molecular weight of 234.25 g/mol, XLogP of 2.67, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methyl-2-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 86633158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).