1-(4-methoxy-2-methylphenyl)-3-[3-(trifluoromethyl)phenyl]thiourea

C16H15F3N2OS — CID 971336

IUPAC1-(4-methoxy-2-methylphenyl)-3-[3-(trifluoromethyl)phenyl]thiourea
SMILESCOc1ccc(NC(=S)Nc2cccc(C(F)(F)F)c2)c(C)c1
InChIInChI=1S/C16H15F3N2OS/c1-10-8-13(22-2)6-7-14(10)21-15(23)20-12-5-3-4-11(9-12)16(17,18)19/h3-9H,1-2H3,(H2,20,21,23)
InChIKeyXULKATVQDVQTJO-UHFFFAOYSA-N
MW340.37 g/mol
LogP4.83
Rot. Bonds3

About 1-(4-methoxy-2-methylphenyl)-3-[3-(trifluoromethyl)phenyl]thiourea

1-(4-methoxy-2-methylphenyl)-3-[3-(trifluoromethyl)phenyl]thiourea (PubChem CID 971336) has the molecular formula C16H15F3N2OS and a molecular weight of 340.37 g/mol. Its IUPAC name is 1-(4-methoxy-2-methylphenyl)-3-[3-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-(4-methoxy-2-methylphenyl)-3-[3-(trifluoromethyl)phenyl]thiourea
PubChem CID971336
Molecular FormulaC16H15F3N2OS
Molecular Weight340.37 g/mol
Exact Mass340.09
IUPAC Name1-(4-methoxy-2-methylphenyl)-3-[3-(trifluoromethyl)phenyl]thiourea
SMILESCOc1ccc(NC(=S)Nc2cccc(C(F)(F)F)c2)c(C)c1
InChIInChI=1S/C16H15F3N2OS/c1-10-8-13(22-2)6-7-14(10)21-15(23)20-12-5-3-4-11(9-12)16(17,18)19/h3-9H,1-2H3,(H2,20,21,23)
InChIKeyXULKATVQDVQTJO-UHFFFAOYSA-N
XLogP4.83
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.37
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxy-2-methylphenyl)-3-[3-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1-(4-methoxy-2-methylphenyl)-3-[3-(trifluoromethyl)phenyl]thiourea (CID 971336) is 1-(4-methoxy-2-methylphenyl)-3-[3-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1-(4-methoxy-2-methylphenyl)-3-[3-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1-(4-methoxy-2-methylphenyl)-3-[3-(trifluoromethyl)phenyl]thiourea is COc1ccc(NC(=S)Nc2cccc(C(F)(F)F)c2)c(C)c1.
What is the InChIKey of 1-(4-methoxy-2-methylphenyl)-3-[3-(trifluoromethyl)phenyl]thiourea?
The InChIKey is XULKATVQDVQTJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N2OS/c1-10-8-13(22-2)6-7-14(10)21-15(23)20-12-5-3-4-11(9-12)16(17,18)19/h3-9H,1-2H3,(H2,20,21,23).
What are the key properties of 1-(4-methoxy-2-methylphenyl)-3-[3-(trifluoromethyl)phenyl]thiourea?
1-(4-methoxy-2-methylphenyl)-3-[3-(trifluoromethyl)phenyl]thiourea has a molecular weight of 340.37 g/mol, XLogP of 4.83, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxy-2-methylphenyl)-3-[3-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 971336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).