3-(3-acetylphenyl)-1-benzyl-1-phenylthiourea

C22H20N2OS — CID 19678417

IUPAC3-(3-acetylphenyl)-1-benzyl-1-phenylthiourea
SMILESCC(=O)c1cccc(NC(=S)N(Cc2ccccc2)c2ccccc2)c1
InChIInChI=1S/C22H20N2OS/c1-17(25)19-11-8-12-20(15-19)23-22(26)24(21-13-6-3-7-14-21)16-18-9-4-2-5-10-18/h2-15H,16H2,1H3,(H,23,26)
InChIKeyCCIINMJDHWIYTM-UHFFFAOYSA-N
MW360.48 g/mol
LogP5.29
Rot. Bonds5

About 3-(3-acetylphenyl)-1-benzyl-1-phenylthiourea

3-(3-acetylphenyl)-1-benzyl-1-phenylthiourea (PubChem CID 19678417) has the molecular formula C22H20N2OS and a molecular weight of 360.48 g/mol. Its IUPAC name is 3-(3-acetylphenyl)-1-benzyl-1-phenylthiourea.

Molecular Properties

Compound Name3-(3-acetylphenyl)-1-benzyl-1-phenylthiourea
PubChem CID19678417
Molecular FormulaC22H20N2OS
Molecular Weight360.48 g/mol
Exact Mass360.13
IUPAC Name3-(3-acetylphenyl)-1-benzyl-1-phenylthiourea
SMILESCC(=O)c1cccc(NC(=S)N(Cc2ccccc2)c2ccccc2)c1
InChIInChI=1S/C22H20N2OS/c1-17(25)19-11-8-12-20(15-19)23-22(26)24(21-13-6-3-7-14-21)16-18-9-4-2-5-10-18/h2-15H,16H2,1H3,(H,23,26)
InChIKeyCCIINMJDHWIYTM-UHFFFAOYSA-N
XLogP5.29
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.48
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3-acetylphenyl)-3-benzylthiourea
CID 839523
N-[benzyl(phenyl)carbamothioyl]benzamide
CID 44825170
3-acetamido-N-ethyl-N-phenylbenzamide
CID 17221925
1-benzyl-1-phenyl-3-(4-sulfamoylphenyl)thiourea
CID 19678434
N-(3-acetylphenyl)-2-[benzyl(methylsulfonyl)amino]benzamide
CID 1361093
N-[3-(dibenzylcarbamothioylamino)phenyl]propanamide
CID 17382537
2-(N,3-diacetylanilino)-N-phenylacetamide
CID 113175453
N-benzyl-N-[3-(carbamoylamino)phenyl]acetamide;ethane;molecular hydrogen
CID 162429376
N-(3-acetylphenyl)-3-[benzyl(methylsulfonyl)amino]propanamide
CID 113138717
1-(aminomethyl)-3-[3-(1-methylpiperidine-4-carbonyl)phenyl]-1-phenylthiourea
CID 174366758
N'-(3-acetylphenyl)-N-benzylpropanediamide
CID 108945305
N-benzyl-N-[4-[2-(3-methylanilino)-2-oxoethyl]phenyl]benzamide
CID 46046062

Frequently Asked Questions

What is the IUPAC name of 3-(3-acetylphenyl)-1-benzyl-1-phenylthiourea?
The IUPAC name of 3-(3-acetylphenyl)-1-benzyl-1-phenylthiourea (CID 19678417) is 3-(3-acetylphenyl)-1-benzyl-1-phenylthiourea.
What is the SMILES notation for 3-(3-acetylphenyl)-1-benzyl-1-phenylthiourea?
The canonical SMILES for 3-(3-acetylphenyl)-1-benzyl-1-phenylthiourea is CC(=O)c1cccc(NC(=S)N(Cc2ccccc2)c2ccccc2)c1.
What is the InChIKey of 3-(3-acetylphenyl)-1-benzyl-1-phenylthiourea?
The InChIKey is CCIINMJDHWIYTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2OS/c1-17(25)19-11-8-12-20(15-19)23-22(26)24(21-13-6-3-7-14-21)16-18-9-4-2-5-10-18/h2-15H,16H2,1H3,(H,23,26).
What are the key properties of 3-(3-acetylphenyl)-1-benzyl-1-phenylthiourea?
3-(3-acetylphenyl)-1-benzyl-1-phenylthiourea has a molecular weight of 360.48 g/mol, XLogP of 5.29, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-acetylphenyl)-1-benzyl-1-phenylthiourea is sourced from PubChem (CID 19678417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).