3-((2-Aminophenyl)thio)-3-(4-methylphenyl)-1-phenyl-1-propanone

C22H21NOS — CID 2802790

IUPAC3-(2-aminophenyl)sulfanyl-3-(4-methylphenyl)-1-phenylpropan-1-one
SMILESCC1=CC=C(C=C1)C(CC(=O)C2=CC=CC=C2)SC3=CC=CC=C3N
InChIInChI=1S/C22H21NOS/c1-16-11-13-18(14-12-16)22(25-21-10-6-5-9-19(21)23)15-20(24)17-7-3-2-4-8-17/h2-14,22H,15,23H2,1H3
InChIKeyQORMQKZPMKNGPB-UHFFFAOYSA-N
MW347.50 g/mol
LogP5.00
Rot. Bonds6

About 3-((2-Aminophenyl)thio)-3-(4-methylphenyl)-1-phenyl-1-propanone

3-((2-Aminophenyl)thio)-3-(4-methylphenyl)-1-phenyl-1-propanone (PubChem CID 2802790) has the molecular formula C22H21NOS and a molecular weight of 347.50 g/mol. Its IUPAC name is 3-(2-aminophenyl)sulfanyl-3-(4-methylphenyl)-1-phenylpropan-1-one.

Molecular Properties

Compound Name3-((2-Aminophenyl)thio)-3-(4-methylphenyl)-1-phenyl-1-propanone
PubChem CID2802790
Molecular FormulaC22H21NOS
Molecular Weight347.50 g/mol
Exact Mass347.13
IUPAC Name3-(2-aminophenyl)sulfanyl-3-(4-methylphenyl)-1-phenylpropan-1-one
SMILESCC1=CC=C(C=C1)C(CC(=O)C2=CC=CC=C2)SC3=CC=CC=C3N
InChIInChI=1S/C22H21NOS/c1-16-11-13-18(14-12-16)22(25-21-10-6-5-9-19(21)23)15-20(24)17-7-3-2-4-8-17/h2-14,22H,15,23H2,1H3
InChIKeyQORMQKZPMKNGPB-UHFFFAOYSA-N
XLogP5.00
TPSA68.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity412

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.50
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Mls003106868
CID 300908
6-(4-methylphenyl)-6H-benzo[b]indeno[1,2-e][1,4]thiazepin-5-ol
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(Z)-3-amino-3-(2-aminophenyl)sulfanyl-2-(3-benzoylphenyl)prop-2-enenitrile
CID 22743122
Mls003106867
CID 300907
Mls003107240
CID 308243
6-(4-isopropylphenyl)-6,12-dihydro-7H-indeno[2,1-c][1,5]benzothiazepin-7-one
CID 2911006
4-methyl-N-[2-(phenylthio)phenyl]benzamide
CID 970684
3-(2-Aminophenyl)sulfanyl-3-(4-chlorophenyl)-1-[4-(2-methylpropyl)phenyl]propan-1-one
CID 2733066
3-(2-Aminophenyl)sulfanyl-1-[4-(2-methylpropyl)phenyl]-3-[4-(trifluoromethyl)phenyl]propan-1-one
CID 2733067
3-(2-Aminophenylthio)-1-(4-isobutylphenyl)-3-(3-nitrophenyl)propan-1-one
CID 2733068
6-(4-propylphenyl)-6,12-dihydro-5H-benzo[b]indeno[1,2-e][1,4]thiazepin-5-one
CID 3716777
(E)-3-(4-aminophenyl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 5350420

Frequently Asked Questions

What is the IUPAC name of 3-((2-Aminophenyl)thio)-3-(4-methylphenyl)-1-phenyl-1-propanone?
The IUPAC name of 3-((2-Aminophenyl)thio)-3-(4-methylphenyl)-1-phenyl-1-propanone (CID 2802790) is 3-(2-aminophenyl)sulfanyl-3-(4-methylphenyl)-1-phenylpropan-1-one.
What is the SMILES notation for 3-((2-Aminophenyl)thio)-3-(4-methylphenyl)-1-phenyl-1-propanone?
The canonical SMILES for 3-((2-Aminophenyl)thio)-3-(4-methylphenyl)-1-phenyl-1-propanone is CC1=CC=C(C=C1)C(CC(=O)C2=CC=CC=C2)SC3=CC=CC=C3N.
What is the InChIKey of 3-((2-Aminophenyl)thio)-3-(4-methylphenyl)-1-phenyl-1-propanone?
The InChIKey is QORMQKZPMKNGPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NOS/c1-16-11-13-18(14-12-16)22(25-21-10-6-5-9-19(21)23)15-20(24)17-7-3-2-4-8-17/h2-14,22H,15,23H2,1H3.
What are the key properties of 3-((2-Aminophenyl)thio)-3-(4-methylphenyl)-1-phenyl-1-propanone?
3-((2-Aminophenyl)thio)-3-(4-methylphenyl)-1-phenyl-1-propanone has a molecular weight of 347.50 g/mol, XLogP of 5.00, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-((2-Aminophenyl)thio)-3-(4-methylphenyl)-1-phenyl-1-propanone is sourced from PubChem (CID 2802790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).