1-(3-acetylphenyl)-3-[3,5-bis(trifluoromethyl)phenyl]thiourea

C17H12F6N2OS — CID 19649247

IUPAC1-(3-acetylphenyl)-3-[3,5-bis(trifluoromethyl)phenyl]thiourea
SMILESCC(=O)c1cccc(NC(=S)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1
InChIInChI=1S/C17H12F6N2OS/c1-9(26)10-3-2-4-13(5-10)24-15(27)25-14-7-11(16(18,19)20)6-12(8-14)17(21,22)23/h2-8H,1H3,(H2,24,25,27)
InChIKeyLIKGAYUCJQOXBV-UHFFFAOYSA-N
MW406.35 g/mol
LogP5.74
Rot. Bonds3

About 1-(3-acetylphenyl)-3-[3,5-bis(trifluoromethyl)phenyl]thiourea

1-(3-acetylphenyl)-3-[3,5-bis(trifluoromethyl)phenyl]thiourea (PubChem CID 19649247) has the molecular formula C17H12F6N2OS and a molecular weight of 406.35 g/mol. Its IUPAC name is 1-(3-acetylphenyl)-3-[3,5-bis(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-(3-acetylphenyl)-3-[3,5-bis(trifluoromethyl)phenyl]thiourea
PubChem CID19649247
Molecular FormulaC17H12F6N2OS
Molecular Weight406.35 g/mol
Exact Mass406.06
IUPAC Name1-(3-acetylphenyl)-3-[3,5-bis(trifluoromethyl)phenyl]thiourea
SMILESCC(=O)c1cccc(NC(=S)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1
InChIInChI=1S/C17H12F6N2OS/c1-9(26)10-3-2-4-13(5-10)24-15(27)25-14-7-11(16(18,19)20)6-12(8-14)17(21,22)23/h2-8H,1H3,(H2,24,25,27)
InChIKeyLIKGAYUCJQOXBV-UHFFFAOYSA-N
XLogP5.74
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.35
LogP ≤ 55.74
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

1,3-bis[3-(trifluoromethyl)phenyl]thiourea
CID 2803092
N-(3-acetylphenyl)-4-(trifluoromethyl)benzamide
CID 7770720
1-(3-acetylphenyl)-3-(3-methylsulfanylphenyl)thiourea
CID 53489029
3-acetamido-N-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]benzamide
CID 46513424
2-oxo-N-[3-(trifluoromethyl)phenyl]propanethioamide
CID 141059114
1-(3-acetylphenyl)-3-[3-nitro-5-(2,2,2-trifluoroethoxy)phenyl]thiourea
CID 19678240
4-(phenylcarbamothioylamino)-N-[3-(trifluoromethyl)phenyl]benzamide
CID 28639160
N-[3-(trifluoromethyl)phenyl]ethanethioamide
CID 3038368
1-(3-acetylphenyl)-3-propylthiourea
CID 8626664
N-(4-acetylphenyl)-N'-[3-(trifluoromethyl)phenyl]propanediamide
CID 108956065
N-[(3-acetylphenyl)carbamothioyl]-4-fluorobenzamide
CID 2897228
(E)-N-(3-acetylphenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 2679050

Frequently Asked Questions

What is the IUPAC name of 1-(3-acetylphenyl)-3-[3,5-bis(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1-(3-acetylphenyl)-3-[3,5-bis(trifluoromethyl)phenyl]thiourea (CID 19649247) is 1-(3-acetylphenyl)-3-[3,5-bis(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1-(3-acetylphenyl)-3-[3,5-bis(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1-(3-acetylphenyl)-3-[3,5-bis(trifluoromethyl)phenyl]thiourea is CC(=O)c1cccc(NC(=S)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1.
What is the InChIKey of 1-(3-acetylphenyl)-3-[3,5-bis(trifluoromethyl)phenyl]thiourea?
The InChIKey is LIKGAYUCJQOXBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F6N2OS/c1-9(26)10-3-2-4-13(5-10)24-15(27)25-14-7-11(16(18,19)20)6-12(8-14)17(21,22)23/h2-8H,1H3,(H2,24,25,27).
What are the key properties of 1-(3-acetylphenyl)-3-[3,5-bis(trifluoromethyl)phenyl]thiourea?
1-(3-acetylphenyl)-3-[3,5-bis(trifluoromethyl)phenyl]thiourea has a molecular weight of 406.35 g/mol, XLogP of 5.74, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-acetylphenyl)-3-[3,5-bis(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 19649247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).