1-(3-acetylphenyl)-3-benzylthiourea

C16H16N2OS — CID 839523

IUPAC1-(3-acetylphenyl)-3-benzylthiourea
SMILESCC(=O)c1cccc(NC(=S)NCc2ccccc2)c1
InChIInChI=1S/C16H16N2OS/c1-12(19)14-8-5-9-15(10-14)18-16(20)17-11-13-6-3-2-4-7-13/h2-10H,11H2,1H3,(H2,17,18,20)
InChIKeyXAPBCZWFZMYGDB-UHFFFAOYSA-N
MW284.38 g/mol
LogP3.38
Rot. Bonds4

About 1-(3-acetylphenyl)-3-benzylthiourea

1-(3-acetylphenyl)-3-benzylthiourea (PubChem CID 839523) has the molecular formula C16H16N2OS and a molecular weight of 284.38 g/mol. Its IUPAC name is 1-(3-acetylphenyl)-3-benzylthiourea.

Molecular Properties

Compound Name1-(3-acetylphenyl)-3-benzylthiourea
PubChem CID839523
Molecular FormulaC16H16N2OS
Molecular Weight284.38 g/mol
Exact Mass284.10
IUPAC Name1-(3-acetylphenyl)-3-benzylthiourea
SMILESCC(=O)c1cccc(NC(=S)NCc2ccccc2)c1
InChIInChI=1S/C16H16N2OS/c1-12(19)14-8-5-9-15(10-14)18-16(20)17-11-13-6-3-2-4-7-13/h2-10H,11H2,1H3,(H2,17,18,20)
InChIKeyXAPBCZWFZMYGDB-UHFFFAOYSA-N
XLogP3.38
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 53.38
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

N'-(3-acetylphenyl)-N-benzylpropanediamide
CID 108945305
1-(3-acetylphenyl)-3-(pyridin-3-ylmethyl)thiourea
CID 970859
1-(3-acetylphenyl)-3-propylthiourea
CID 8626664
N-benzyl-3-(2-phenylethylcarbamothioylamino)benzamide
CID 17023803
1-(3-acetylphenyl)-3-(1,3-benzodioxol-5-ylmethyl)thiourea
CID 8626665
5-N-(3-acetylphenyl)-3-N-benzylpyridine-3,5-dicarboxamide
CID 109105062
N-benzyl-3-[(4-methoxyphenyl)carbamothioylamino]benzamide
CID 17262330
N-benzyl-3-(furan-2-ylmethylcarbamothioylamino)benzamide
CID 2211304
N-(3-acetylphenyl)-2-[[5-(benzylcarbamothioylamino)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 142424151
N-benzyl-3-(pentanoylcarbamothioylamino)benzamide
CID 28639041
1-(3-acetylphenyl)-3-heptylthiourea
CID 19650862
3-[(4-sulfamoylphenyl)methylcarbamothioylamino]benzoic acid
CID 10406538

Frequently Asked Questions

What is the IUPAC name of 1-(3-acetylphenyl)-3-benzylthiourea?
The IUPAC name of 1-(3-acetylphenyl)-3-benzylthiourea (CID 839523) is 1-(3-acetylphenyl)-3-benzylthiourea.
What is the SMILES notation for 1-(3-acetylphenyl)-3-benzylthiourea?
The canonical SMILES for 1-(3-acetylphenyl)-3-benzylthiourea is CC(=O)c1cccc(NC(=S)NCc2ccccc2)c1.
What is the InChIKey of 1-(3-acetylphenyl)-3-benzylthiourea?
The InChIKey is XAPBCZWFZMYGDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2OS/c1-12(19)14-8-5-9-15(10-14)18-16(20)17-11-13-6-3-2-4-7-13/h2-10H,11H2,1H3,(H2,17,18,20).
What are the key properties of 1-(3-acetylphenyl)-3-benzylthiourea?
1-(3-acetylphenyl)-3-benzylthiourea has a molecular weight of 284.38 g/mol, XLogP of 3.38, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-acetylphenyl)-3-benzylthiourea is sourced from PubChem (CID 839523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).