1-phenyl-3-[2-prop-2-enylsulfanyl-5-(trifluoromethyl)phenyl]urea

C17H15F3N2OS — CID 14650930

IUPAC1-phenyl-3-[2-prop-2-enylsulfanyl-5-(trifluoromethyl)phenyl]urea
SMILESC=CCSc1ccc(C(F)(F)F)cc1NC(=O)Nc1ccccc1
InChIInChI=1S/C17H15F3N2OS/c1-2-10-24-15-9-8-12(17(18,19)20)11-14(15)22-16(23)21-13-6-4-3-5-7-13/h2-9,11H,1,10H2,(H2,21,22,23)
InChIKeyGNULBDSDUBNCAN-UHFFFAOYSA-N
MW352.38 g/mol
LogP5.63
Rot. Bonds5

About 1-phenyl-3-[2-prop-2-enylsulfanyl-5-(trifluoromethyl)phenyl]urea

1-phenyl-3-[2-prop-2-enylsulfanyl-5-(trifluoromethyl)phenyl]urea (PubChem CID 14650930) has the molecular formula C17H15F3N2OS and a molecular weight of 352.38 g/mol. Its IUPAC name is 1-phenyl-3-[2-prop-2-enylsulfanyl-5-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-phenyl-3-[2-prop-2-enylsulfanyl-5-(trifluoromethyl)phenyl]urea
PubChem CID14650930
Molecular FormulaC17H15F3N2OS
Molecular Weight352.38 g/mol
Exact Mass352.09
IUPAC Name1-phenyl-3-[2-prop-2-enylsulfanyl-5-(trifluoromethyl)phenyl]urea
SMILESC=CCSc1ccc(C(F)(F)F)cc1NC(=O)Nc1ccccc1
InChIInChI=1S/C17H15F3N2OS/c1-2-10-24-15-9-8-12(17(18,19)20)11-14(15)22-16(23)21-13-6-4-3-5-7-13/h2-9,11H,1,10H2,(H2,21,22,23)
InChIKeyGNULBDSDUBNCAN-UHFFFAOYSA-N
XLogP5.63
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.38
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 11695302
N-[2-(methylthio)phenyl]-N'-[2-(trifluoromethyl)phenyl]thiourea
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2-{[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl}-N-phenylacetamide
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6-(Trifluoromethyl)-2H-1,4-benzothiazin-3(4H)-one
CID 2737092
US10023559, Example 110
CID 118903312
2-[3-oxo-6-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzothiazin-2-yl]-N-phenylacetamide
CID 2884346
1-(4-Methylphenyl)-3-[2-(4-methylphenyl)sulfanylethyl]urea
CID 2238727
1-(2-Methylsulfanylphenyl)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 2476447
N-2-thienyl-N'-[3-(trifluoromethyl)phenyl]urea
CID 2978958
1-(3-Fluorophenyl)-3-(2-methylsulfanylphenyl)urea
CID 6466664
1-[(2-Fluorophenyl)methyl]-3-(2-methylsulfanylphenyl)urea
CID 2823074
1-[4-(Trifluoromethyl)phenyl]-3-[3-(trifluoromethylsulfanyl)phenyl]urea
CID 71568259

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-3-[2-prop-2-enylsulfanyl-5-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-phenyl-3-[2-prop-2-enylsulfanyl-5-(trifluoromethyl)phenyl]urea (CID 14650930) is 1-phenyl-3-[2-prop-2-enylsulfanyl-5-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-phenyl-3-[2-prop-2-enylsulfanyl-5-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-phenyl-3-[2-prop-2-enylsulfanyl-5-(trifluoromethyl)phenyl]urea is C=CCSc1ccc(C(F)(F)F)cc1NC(=O)Nc1ccccc1.
What is the InChIKey of 1-phenyl-3-[2-prop-2-enylsulfanyl-5-(trifluoromethyl)phenyl]urea?
The InChIKey is GNULBDSDUBNCAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N2OS/c1-2-10-24-15-9-8-12(17(18,19)20)11-14(15)22-16(23)21-13-6-4-3-5-7-13/h2-9,11H,1,10H2,(H2,21,22,23).
What are the key properties of 1-phenyl-3-[2-prop-2-enylsulfanyl-5-(trifluoromethyl)phenyl]urea?
1-phenyl-3-[2-prop-2-enylsulfanyl-5-(trifluoromethyl)phenyl]urea has a molecular weight of 352.38 g/mol, XLogP of 5.63, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-3-[2-prop-2-enylsulfanyl-5-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 14650930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).