4-(4-aminophenyl)-1-thiomorpholin-4-ylbutan-1-one

C14H20N2OS — CID 19772115

IUPAC4-(4-aminophenyl)-1-thiomorpholin-4-ylbutan-1-one
SMILESNc1ccc(CCCC(=O)N2CCSCC2)cc1
InChIInChI=1S/C14H20N2OS/c15-13-6-4-12(5-7-13)2-1-3-14(17)16-8-10-18-11-9-16/h4-7H,1-3,8-11,15H2
InChIKeyNXNRWBXHVQNEOD-UHFFFAOYSA-N
MW264.39 g/mol
LogP2.17
Rot. Bonds4

About 4-(4-aminophenyl)-1-thiomorpholin-4-ylbutan-1-one

4-(4-aminophenyl)-1-thiomorpholin-4-ylbutan-1-one (PubChem CID 19772115) has the molecular formula C14H20N2OS and a molecular weight of 264.39 g/mol. Its IUPAC name is 4-(4-aminophenyl)-1-thiomorpholin-4-ylbutan-1-one.

Molecular Properties

Compound Name4-(4-aminophenyl)-1-thiomorpholin-4-ylbutan-1-one
PubChem CID19772115
Molecular FormulaC14H20N2OS
Molecular Weight264.39 g/mol
Exact Mass264.13
IUPAC Name4-(4-aminophenyl)-1-thiomorpholin-4-ylbutan-1-one
SMILESNc1ccc(CCCC(=O)N2CCSCC2)cc1
InChIInChI=1S/C14H20N2OS/c15-13-6-4-12(5-7-13)2-1-3-14(17)16-8-10-18-11-9-16/h4-7H,1-3,8-11,15H2
InChIKeyNXNRWBXHVQNEOD-UHFFFAOYSA-N
XLogP2.17
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.39
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-[4-[2-(4-aminophenyl)acetyl]piperazin-1-yl]-4-phenylbutan-1-one
CID 119444704
4-(4-bromophenyl)-1-(1,3-thiazolidin-3-yl)butan-1-one
CID 19772140
1-[4-[2-(4-aminophenyl)acetyl]piperazin-1-yl]-4-phenylbutan-1-one;hydrochloride
CID 119444703
2-[4-[4-oxo-4-(1,3-thiazolidin-3-yl)butyl]phenyl]guanidine;hydrochloride
CID 19772109
5-(4-amino-2-chlorophenyl)-1-(1,3-thiazolidin-3-yl)pentan-1-one
CID 19772118
3-(4-aminophenyl)-1-(4-cyclopropylpiperazin-1-yl)propan-1-one
CID 61116139
3-(4-aminophenyl)-1-thiomorpholin-4-ylbutan-1-one
CID 104502088
4-(4-methylphenyl)-1-piperazin-1-ylbutan-1-one
CID 82086276
3-(4-aminophenyl)-1-(4-ethylpiperidin-1-yl)propan-1-one
CID 61114719
4-[3-(4-aminophenyl)propanoyl]thiomorpholine-3-carboxylic acid
CID 82904188
2-(4-aminophenoxy)-1-(1,4-thiazepan-4-yl)ethanone
CID 61418710
1-[4-(5-amino-2-methylbenzoyl)piperazin-1-yl]-4-phenylbutan-1-one
CID 120629543

Frequently Asked Questions

What is the IUPAC name of 4-(4-aminophenyl)-1-thiomorpholin-4-ylbutan-1-one?
The IUPAC name of 4-(4-aminophenyl)-1-thiomorpholin-4-ylbutan-1-one (CID 19772115) is 4-(4-aminophenyl)-1-thiomorpholin-4-ylbutan-1-one.
What is the SMILES notation for 4-(4-aminophenyl)-1-thiomorpholin-4-ylbutan-1-one?
The canonical SMILES for 4-(4-aminophenyl)-1-thiomorpholin-4-ylbutan-1-one is Nc1ccc(CCCC(=O)N2CCSCC2)cc1.
What is the InChIKey of 4-(4-aminophenyl)-1-thiomorpholin-4-ylbutan-1-one?
The InChIKey is NXNRWBXHVQNEOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2OS/c15-13-6-4-12(5-7-13)2-1-3-14(17)16-8-10-18-11-9-16/h4-7H,1-3,8-11,15H2.
What are the key properties of 4-(4-aminophenyl)-1-thiomorpholin-4-ylbutan-1-one?
4-(4-aminophenyl)-1-thiomorpholin-4-ylbutan-1-one has a molecular weight of 264.39 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-aminophenyl)-1-thiomorpholin-4-ylbutan-1-one is sourced from PubChem (CID 19772115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).