1-(2-methylsulfanylphenyl)-3-[2-(trifluoromethyl)phenyl]thiourea

C15H13F3N2S2 — CID 971810

IUPAC1-(2-methylsulfanylphenyl)-3-[2-(trifluoromethyl)phenyl]thiourea
SMILESCSc1ccccc1NC(=S)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C15H13F3N2S2/c1-22-13-9-5-4-8-12(13)20-14(21)19-11-7-3-2-6-10(11)15(16,17)18/h2-9H,1H3,(H2,19,20,21)
InChIKeyZLBQDNCBRNWHTH-UHFFFAOYSA-N
MW342.41 g/mol
LogP5.24
Rot. Bonds3

About 1-(2-methylsulfanylphenyl)-3-[2-(trifluoromethyl)phenyl]thiourea

1-(2-methylsulfanylphenyl)-3-[2-(trifluoromethyl)phenyl]thiourea (PubChem CID 971810) has the molecular formula C15H13F3N2S2 and a molecular weight of 342.41 g/mol. Its IUPAC name is 1-(2-methylsulfanylphenyl)-3-[2-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-(2-methylsulfanylphenyl)-3-[2-(trifluoromethyl)phenyl]thiourea
PubChem CID971810
Molecular FormulaC15H13F3N2S2
Molecular Weight342.41 g/mol
Exact Mass342.05
IUPAC Name1-(2-methylsulfanylphenyl)-3-[2-(trifluoromethyl)phenyl]thiourea
SMILESCSc1ccccc1NC(=S)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C15H13F3N2S2/c1-22-13-9-5-4-8-12(13)20-14(21)19-11-7-3-2-6-10(11)15(16,17)18/h2-9H,1H3,(H2,19,20,21)
InChIKeyZLBQDNCBRNWHTH-UHFFFAOYSA-N
XLogP5.24
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.41
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2-Methylphenyl)-3-phenylthiourea
CID 792299
N-phenyl-N'-[2-(trifluoromethyl)phenyl]thiourea
CID 2267474
N-(2,5-dimethylphenyl)-N'-[3-(methylsulfanyl)phenyl]thiourea
CID 2731406
1-Benzyl-3-{4-[(trifluoromethyl)sulfanyl]phenyl}thiourea
CID 1231901
1-[4-(Difluoromethylthio)phenyl]-3-(phenylmethyl)thiourea
CID 2332818
1-Benzyl-3-[4-(difluoromethylsulfanyl)phenyl]-1-[3-(dimethylamino)propyl]thiourea
CID 2541230
1-(Cyclohexylmethyl)-3-[4-(difluoromethylsulfanyl)phenyl]thiourea
CID 2373962
1-(3,5-Dimethylphenyl)-3-(2-methylsulfanylphenyl)thiourea
CID 2387915
1-Benzhydryl-3-[4-(difluoromethylsulfanyl)phenyl]-1-methylthiourea
CID 2406354
1-(2-Methylsulfanylphenyl)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 2476447
1-[4-(Difluoromethylsulfanyl)phenyl]-3-(2-methylcyclohexyl)thiourea
CID 3540023
1-Benzyl-3-[4-(difluoromethylsulfanyl)phenyl]-1-propylthiourea
CID 4965598

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylsulfanylphenyl)-3-[2-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1-(2-methylsulfanylphenyl)-3-[2-(trifluoromethyl)phenyl]thiourea (CID 971810) is 1-(2-methylsulfanylphenyl)-3-[2-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1-(2-methylsulfanylphenyl)-3-[2-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1-(2-methylsulfanylphenyl)-3-[2-(trifluoromethyl)phenyl]thiourea is CSc1ccccc1NC(=S)Nc1ccccc1C(F)(F)F.
What is the InChIKey of 1-(2-methylsulfanylphenyl)-3-[2-(trifluoromethyl)phenyl]thiourea?
The InChIKey is ZLBQDNCBRNWHTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N2S2/c1-22-13-9-5-4-8-12(13)20-14(21)19-11-7-3-2-6-10(11)15(16,17)18/h2-9H,1H3,(H2,19,20,21).
What are the key properties of 1-(2-methylsulfanylphenyl)-3-[2-(trifluoromethyl)phenyl]thiourea?
1-(2-methylsulfanylphenyl)-3-[2-(trifluoromethyl)phenyl]thiourea has a molecular weight of 342.41 g/mol, XLogP of 5.24, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylsulfanylphenyl)-3-[2-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 971810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).