1-(4-acetylphenyl)-3-[2-(4-fluorophenyl)ethyl]thiourea

C17H17FN2OS — CID 972437

IUPAC1-(4-acetylphenyl)-3-[2-(4-fluorophenyl)ethyl]thiourea
SMILESCC(=O)c1ccc(NC(=S)NCCc2ccc(F)cc2)cc1
InChIInChI=1S/C17H17FN2OS/c1-12(21)14-4-8-16(9-5-14)20-17(22)19-11-10-13-2-6-15(18)7-3-13/h2-9H,10-11H2,1H3,(H2,19,20,22)
InChIKeyNBJVCTQBIHIHGE-UHFFFAOYSA-N
MW316.40 g/mol
LogP3.56
Rot. Bonds5

About 1-(4-acetylphenyl)-3-[2-(4-fluorophenyl)ethyl]thiourea

1-(4-acetylphenyl)-3-[2-(4-fluorophenyl)ethyl]thiourea (PubChem CID 972437) has the molecular formula C17H17FN2OS and a molecular weight of 316.40 g/mol. Its IUPAC name is 1-(4-acetylphenyl)-3-[2-(4-fluorophenyl)ethyl]thiourea.

Molecular Properties

Compound Name1-(4-acetylphenyl)-3-[2-(4-fluorophenyl)ethyl]thiourea
PubChem CID972437
Molecular FormulaC17H17FN2OS
Molecular Weight316.40 g/mol
Exact Mass316.10
IUPAC Name1-(4-acetylphenyl)-3-[2-(4-fluorophenyl)ethyl]thiourea
SMILESCC(=O)c1ccc(NC(=S)NCCc2ccc(F)cc2)cc1
InChIInChI=1S/C17H17FN2OS/c1-12(21)14-4-8-16(9-5-14)20-17(22)19-11-10-13-2-6-15(18)7-3-13/h2-9H,10-11H2,1H3,(H2,19,20,22)
InChIKeyNBJVCTQBIHIHGE-UHFFFAOYSA-N
XLogP3.56
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 53.56
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-acetylphenyl)-3-[2-(4-fluorophenyl)ethyl]thiourea?
The IUPAC name of 1-(4-acetylphenyl)-3-[2-(4-fluorophenyl)ethyl]thiourea (CID 972437) is 1-(4-acetylphenyl)-3-[2-(4-fluorophenyl)ethyl]thiourea.
What is the SMILES notation for 1-(4-acetylphenyl)-3-[2-(4-fluorophenyl)ethyl]thiourea?
The canonical SMILES for 1-(4-acetylphenyl)-3-[2-(4-fluorophenyl)ethyl]thiourea is CC(=O)c1ccc(NC(=S)NCCc2ccc(F)cc2)cc1.
What is the InChIKey of 1-(4-acetylphenyl)-3-[2-(4-fluorophenyl)ethyl]thiourea?
The InChIKey is NBJVCTQBIHIHGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2OS/c1-12(21)14-4-8-16(9-5-14)20-17(22)19-11-10-13-2-6-15(18)7-3-13/h2-9H,10-11H2,1H3,(H2,19,20,22).
What are the key properties of 1-(4-acetylphenyl)-3-[2-(4-fluorophenyl)ethyl]thiourea?
1-(4-acetylphenyl)-3-[2-(4-fluorophenyl)ethyl]thiourea has a molecular weight of 316.40 g/mol, XLogP of 3.56, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetylphenyl)-3-[2-(4-fluorophenyl)ethyl]thiourea is sourced from PubChem (CID 972437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).