3-(2-aminophenyl)-1-(2-methyl-3-phenylthiomorpholin-4-yl)propan-1-one

C20H24N2OS — CID 120611078

IUPAC3-(2-aminophenyl)-1-(2-methyl-3-phenylthiomorpholin-4-yl)propan-1-one
SMILESCC1SCCN(C(=O)CCc2ccccc2N)C1c1ccccc1
InChIInChI=1S/C20H24N2OS/c1-15-20(17-8-3-2-4-9-17)22(13-14-24-15)19(23)12-11-16-7-5-6-10-18(16)21/h2-10,15,20H,11-14,21H2,1H3
InChIKeyHXAIHQNPFFNVKR-UHFFFAOYSA-N
MW340.49 g/mol
LogP3.91
Rot. Bonds4

About 3-(2-aminophenyl)-1-(2-methyl-3-phenylthiomorpholin-4-yl)propan-1-one

3-(2-aminophenyl)-1-(2-methyl-3-phenylthiomorpholin-4-yl)propan-1-one (PubChem CID 120611078) has the molecular formula C20H24N2OS and a molecular weight of 340.49 g/mol. Its IUPAC name is 3-(2-aminophenyl)-1-(2-methyl-3-phenylthiomorpholin-4-yl)propan-1-one.

Molecular Properties

Compound Name3-(2-aminophenyl)-1-(2-methyl-3-phenylthiomorpholin-4-yl)propan-1-one
PubChem CID120611078
Molecular FormulaC20H24N2OS
Molecular Weight340.49 g/mol
Exact Mass340.16
IUPAC Name3-(2-aminophenyl)-1-(2-methyl-3-phenylthiomorpholin-4-yl)propan-1-one
SMILESCC1SCCN(C(=O)CCc2ccccc2N)C1c1ccccc1
InChIInChI=1S/C20H24N2OS/c1-15-20(17-8-3-2-4-9-17)22(13-14-24-15)19(23)12-11-16-7-5-6-10-18(16)21/h2-10,15,20H,11-14,21H2,1H3
InChIKeyHXAIHQNPFFNVKR-UHFFFAOYSA-N
XLogP3.91
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.49
LogP ≤ 53.91
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

[5-[(2R,3S)-2-methyl-3-phenylthiomorpholin-4-yl]-5-oxopentyl]urea
CID 124567149
3-(2-aminophenyl)-1-(2-phenylazepan-1-yl)propan-1-one
CID 120609446
1-[3-(2-aminophenyl)propanoyl]-2-methylpiperidine-4-carboxylic acid
CID 107273458
4-methyl-2-[2-[(2S,3S)-2-methyl-3-phenylthiomorpholin-4-yl]-2-oxoethyl]-1,2,4-triazol-3-one
CID 124615900
1-[3-(2-aminophenyl)propanoyl]-3-methylpiperidine-2-carboxylic acid
CID 107273461
3-(2-aminophenyl)-1-(2,3-dimethylpiperazin-1-yl)propan-1-one
CID 122081287
3-(2-aminophenyl)-1-(2-ethylpyrrolidin-1-yl)propan-1-one
CID 54885747
[1-[(2S,3S)-2-methyl-3-phenylthiomorpholine-4-carbonyl]cyclopropyl]urea
CID 124589127
[1-[(2S,3R)-2-methyl-3-phenylthiomorpholine-4-carbonyl]cyclopropyl]urea
CID 124589130
3-(2-aminophenyl)-1-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one;hydrochloride
CID 120608334
3-(2-aminophenyl)-1-(2-ethyl-4-methylpyrrolidin-1-yl)propan-1-one
CID 120610961
3-(2-aminophenyl)-1-(2-ethyl-4-methylpyrrolidin-1-yl)propan-1-one;hydrochloride
CID 120610960

Frequently Asked Questions

What is the IUPAC name of 3-(2-aminophenyl)-1-(2-methyl-3-phenylthiomorpholin-4-yl)propan-1-one?
The IUPAC name of 3-(2-aminophenyl)-1-(2-methyl-3-phenylthiomorpholin-4-yl)propan-1-one (CID 120611078) is 3-(2-aminophenyl)-1-(2-methyl-3-phenylthiomorpholin-4-yl)propan-1-one.
What is the SMILES notation for 3-(2-aminophenyl)-1-(2-methyl-3-phenylthiomorpholin-4-yl)propan-1-one?
The canonical SMILES for 3-(2-aminophenyl)-1-(2-methyl-3-phenylthiomorpholin-4-yl)propan-1-one is CC1SCCN(C(=O)CCc2ccccc2N)C1c1ccccc1.
What is the InChIKey of 3-(2-aminophenyl)-1-(2-methyl-3-phenylthiomorpholin-4-yl)propan-1-one?
The InChIKey is HXAIHQNPFFNVKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2OS/c1-15-20(17-8-3-2-4-9-17)22(13-14-24-15)19(23)12-11-16-7-5-6-10-18(16)21/h2-10,15,20H,11-14,21H2,1H3.
What are the key properties of 3-(2-aminophenyl)-1-(2-methyl-3-phenylthiomorpholin-4-yl)propan-1-one?
3-(2-aminophenyl)-1-(2-methyl-3-phenylthiomorpholin-4-yl)propan-1-one has a molecular weight of 340.49 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminophenyl)-1-(2-methyl-3-phenylthiomorpholin-4-yl)propan-1-one is sourced from PubChem (CID 120611078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).