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

C9H9F3N2S — CID 131849076

IUPAC1-methyl-1-[3-(trifluoromethyl)phenyl]thiourea
SMILESCN(C(N)=S)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C9H9F3N2S/c1-14(8(13)15)7-4-2-3-6(5-7)9(10,11)12/h2-5H,1H3,(H2,13,15)
InChIKeyUOMBPLGJANVJLL-UHFFFAOYSA-N
MW234.25 g/mol
LogP2.39
Rot. Bonds1

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

1-methyl-1-[3-(trifluoromethyl)phenyl]thiourea (PubChem CID 131849076) has the molecular formula C9H9F3N2S and a molecular weight of 234.25 g/mol. Its IUPAC name is 1-methyl-1-[3-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-methyl-1-[3-(trifluoromethyl)phenyl]thiourea
PubChem CID131849076
Molecular FormulaC9H9F3N2S
Molecular Weight234.25 g/mol
Exact Mass234.04
IUPAC Name1-methyl-1-[3-(trifluoromethyl)phenyl]thiourea
SMILESCN(C(N)=S)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C9H9F3N2S/c1-14(8(13)15)7-4-2-3-6(5-7)9(10,11)12/h2-5H,1H3,(H2,13,15)
InChIKeyUOMBPLGJANVJLL-UHFFFAOYSA-N
XLogP2.39
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-methyl-1-[3-(trifluoromethyl)phenyl]thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-methyl-1-[5-(trifluoromethyl)-3-pyridinyl]thiourea
CID 174270085
2-(2,5-dichlorophenyl)-1-methyl-1-[3-(trifluoromethyl)phenyl]guanidine
CID 10832457
1-methyl-2-naphthalen-1-yl-1-[3-(trifluoromethyl)phenyl]guanidine
CID 18752006
1-(pentan-3-ylideneamino)-1-[3-(trifluoromethyl)phenyl]thiourea
CID 134116717
1-[(Z)-2-chlorobut-2-enyl]-1-[3-(trifluoromethyl)phenyl]thiourea
CID 21480098
1-(2,3-dichlorobut-3-en-2-yl)-1-[3-(trifluoromethyl)phenyl]thiourea
CID 174291312
2-[methoxy-[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 121454327
2-[N-methyl-3-(trifluoromethyl)anilino]ethanol
CID 117029243
3,5-dichloro-N-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 1475846
N-ethyl-N-methyl-3-(trifluoromethyl)aniline;propane
CID 144923276
N,N-dimethyl-3-(trifluoromethyl)benzenecarbothioamide
CID 147361423
N-methyl-N-[3-(trifluoromethyl)phenyl]formamide
CID 162541615

Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-[3-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1-methyl-1-[3-(trifluoromethyl)phenyl]thiourea (CID 131849076) is 1-methyl-1-[3-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1-methyl-1-[3-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1-methyl-1-[3-(trifluoromethyl)phenyl]thiourea is CN(C(N)=S)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-methyl-1-[3-(trifluoromethyl)phenyl]thiourea?
The InChIKey is UOMBPLGJANVJLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N2S/c1-14(8(13)15)7-4-2-3-6(5-7)9(10,11)12/h2-5H,1H3,(H2,13,15).
What are the key properties of 1-methyl-1-[3-(trifluoromethyl)phenyl]thiourea?
1-methyl-1-[3-(trifluoromethyl)phenyl]thiourea has a molecular weight of 234.25 g/mol, XLogP of 2.39, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-[3-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 131849076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).