1-(4-acetylphenyl)-3-(3-morpholin-4-ylpropyl)thiourea

C16H23N3O2S — CID 2037527

IUPAC1-(4-acetylphenyl)-3-(3-morpholin-4-ylpropyl)thiourea
SMILESCC(=O)c1ccc(NC(=S)NCCCN2CCOCC2)cc1
InChIInChI=1S/C16H23N3O2S/c1-13(20)14-3-5-15(6-4-14)18-16(22)17-7-2-8-19-9-11-21-12-10-19/h3-6H,2,7-12H2,1H3,(H2,17,18,22)
InChIKeyITYVQBODKFOESK-UHFFFAOYSA-N
MW321.45 g/mol
LogP1.90
Rot. Bonds6

About 1-(4-acetylphenyl)-3-(3-morpholin-4-ylpropyl)thiourea

1-(4-acetylphenyl)-3-(3-morpholin-4-ylpropyl)thiourea (PubChem CID 2037527) has the molecular formula C16H23N3O2S and a molecular weight of 321.45 g/mol. Its IUPAC name is 1-(4-acetylphenyl)-3-(3-morpholin-4-ylpropyl)thiourea.

Molecular Properties

Compound Name1-(4-acetylphenyl)-3-(3-morpholin-4-ylpropyl)thiourea
PubChem CID2037527
Molecular FormulaC16H23N3O2S
Molecular Weight321.45 g/mol
Exact Mass321.15
IUPAC Name1-(4-acetylphenyl)-3-(3-morpholin-4-ylpropyl)thiourea
SMILESCC(=O)c1ccc(NC(=S)NCCCN2CCOCC2)cc1
InChIInChI=1S/C16H23N3O2S/c1-13(20)14-3-5-15(6-4-14)18-16(22)17-7-2-8-19-9-11-21-12-10-19/h3-6H,2,7-12H2,1H3,(H2,17,18,22)
InChIKeyITYVQBODKFOESK-UHFFFAOYSA-N
XLogP1.90
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.45
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3-acetylphenyl)morpholine-4-carboxamide
CID 671267
4-Morpholinoacetophenone
CID 38362
N-[(4-morpholin-4-ylphenyl)carbamothioyl]benzamide
CID 766939
N-(2-morpholin-4-ylethyl)-4-(pentanoylamino)benzamide
CID 2212314
4'-Morpholinopropiophenone
CID 268475
(E)-N-[(4-acetylphenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 786688
N-[[4-(morpholin-4-ylmethyl)phenyl]carbamothioyl]butanamide
CID 851459
N-(4-acetylphenyl)-4-benzylpiperidine-1-carbothioamide
CID 2039782
4-(4-acetylphenyl)-N-[3-(dimethylamino)propyl]piperazine-1-carbothioamide
CID 2451089
1-(4-Acetylphenyl)-3-[(1-ethylpyrrolidin-2-yl)methyl]thiourea
CID 5234951
N-(4-acetylphenyl)pyrrolidine-1-carbothioamide
CID 19653630
N-(1-p-Tolylthiocarbamoyl-piperidin-4-yl)-benzamide
CID 24792377

Frequently Asked Questions

What is the IUPAC name of 1-(4-acetylphenyl)-3-(3-morpholin-4-ylpropyl)thiourea?
The IUPAC name of 1-(4-acetylphenyl)-3-(3-morpholin-4-ylpropyl)thiourea (CID 2037527) is 1-(4-acetylphenyl)-3-(3-morpholin-4-ylpropyl)thiourea.
What is the SMILES notation for 1-(4-acetylphenyl)-3-(3-morpholin-4-ylpropyl)thiourea?
The canonical SMILES for 1-(4-acetylphenyl)-3-(3-morpholin-4-ylpropyl)thiourea is CC(=O)c1ccc(NC(=S)NCCCN2CCOCC2)cc1.
What is the InChIKey of 1-(4-acetylphenyl)-3-(3-morpholin-4-ylpropyl)thiourea?
The InChIKey is ITYVQBODKFOESK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2S/c1-13(20)14-3-5-15(6-4-14)18-16(22)17-7-2-8-19-9-11-21-12-10-19/h3-6H,2,7-12H2,1H3,(H2,17,18,22).
What are the key properties of 1-(4-acetylphenyl)-3-(3-morpholin-4-ylpropyl)thiourea?
1-(4-acetylphenyl)-3-(3-morpholin-4-ylpropyl)thiourea has a molecular weight of 321.45 g/mol, XLogP of 1.90, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetylphenyl)-3-(3-morpholin-4-ylpropyl)thiourea is sourced from PubChem (CID 2037527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).