4-butan-2-yloxy-N-[(2-morpholin-4-ylphenyl)carbamothioyl]benzamide

C22H27N3O3S — CID 3287448

IUPAC4-butan-2-yloxy-N-[(2-morpholin-4-ylphenyl)carbamothioyl]benzamide
SMILESCCC(C)Oc1ccc(C(=O)NC(=S)Nc2ccccc2N2CCOCC2)cc1
InChIInChI=1S/C22H27N3O3S/c1-3-16(2)28-18-10-8-17(9-11-18)21(26)24-22(29)23-19-6-4-5-7-20(19)25-12-14-27-15-13-25/h4-11,16H,3,12-15H2,1-2H3,(H2,23,24,26,29)
InChIKeyYOLPSURSAZVLPY-UHFFFAOYSA-N
MW413.54 g/mol
LogP3.83
Rot. Bonds6

About 4-butan-2-yloxy-N-[(2-morpholin-4-ylphenyl)carbamothioyl]benzamide

4-butan-2-yloxy-N-[(2-morpholin-4-ylphenyl)carbamothioyl]benzamide (PubChem CID 3287448) has the molecular formula C22H27N3O3S and a molecular weight of 413.54 g/mol. Its IUPAC name is 4-butan-2-yloxy-N-[(2-morpholin-4-ylphenyl)carbamothioyl]benzamide.

Molecular Properties

Compound Name4-butan-2-yloxy-N-[(2-morpholin-4-ylphenyl)carbamothioyl]benzamide
PubChem CID3287448
Molecular FormulaC22H27N3O3S
Molecular Weight413.54 g/mol
Exact Mass413.18
IUPAC Name4-butan-2-yloxy-N-[(2-morpholin-4-ylphenyl)carbamothioyl]benzamide
SMILESCCC(C)Oc1ccc(C(=O)NC(=S)Nc2ccccc2N2CCOCC2)cc1
InChIInChI=1S/C22H27N3O3S/c1-3-16(2)28-18-10-8-17(9-11-18)21(26)24-22(29)23-19-6-4-5-7-20(19)25-12-14-27-15-13-25/h4-11,16H,3,12-15H2,1-2H3,(H2,23,24,26,29)
InChIKeyYOLPSURSAZVLPY-UHFFFAOYSA-N
XLogP3.83
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-4-morpholin-4-ylbenzoate
CID 17336542
4-butan-2-yloxy-N-(2-pyrrolidin-1-ylphenyl)benzamide
CID 3584037
N-[(2-morpholin-4-ylphenyl)carbamothioyl]benzamide
CID 21215408
4-iodo-N-[(2-morpholin-4-ylphenyl)carbamothioyl]benzamide
CID 1017014
N-[(2-morpholin-4-ylphenyl)carbamothioyl]-4-(phenoxymethyl)benzamide
CID 1312311
4-butan-2-yloxy-N-[[2-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 17141594
N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-4-butan-2-yloxybenzamide
CID 17141607
2-[(4-butan-2-yloxybenzoyl)carbamothioylamino]benzamide
CID 2937350
4-butan-2-yloxy-N-(morpholine-4-carbothioyl)benzamide
CID 17141521
N-[(5-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-4-propan-2-yloxybenzamide
CID 3956837
N-butan-2-yl-2-[(4-butan-2-yloxybenzoyl)carbamothioylamino]benzamide
CID 17151430
2-[[4-[(2S)-butan-2-yl]oxybenzoyl]carbamothioylamino]benzoate
CID 7278917

Frequently Asked Questions

What is the IUPAC name of 4-butan-2-yloxy-N-[(2-morpholin-4-ylphenyl)carbamothioyl]benzamide?
The IUPAC name of 4-butan-2-yloxy-N-[(2-morpholin-4-ylphenyl)carbamothioyl]benzamide (CID 3287448) is 4-butan-2-yloxy-N-[(2-morpholin-4-ylphenyl)carbamothioyl]benzamide.
What is the SMILES notation for 4-butan-2-yloxy-N-[(2-morpholin-4-ylphenyl)carbamothioyl]benzamide?
The canonical SMILES for 4-butan-2-yloxy-N-[(2-morpholin-4-ylphenyl)carbamothioyl]benzamide is CCC(C)Oc1ccc(C(=O)NC(=S)Nc2ccccc2N2CCOCC2)cc1.
What is the InChIKey of 4-butan-2-yloxy-N-[(2-morpholin-4-ylphenyl)carbamothioyl]benzamide?
The InChIKey is YOLPSURSAZVLPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3S/c1-3-16(2)28-18-10-8-17(9-11-18)21(26)24-22(29)23-19-6-4-5-7-20(19)25-12-14-27-15-13-25/h4-11,16H,3,12-15H2,1-2H3,(H2,23,24,26,29).
What are the key properties of 4-butan-2-yloxy-N-[(2-morpholin-4-ylphenyl)carbamothioyl]benzamide?
4-butan-2-yloxy-N-[(2-morpholin-4-ylphenyl)carbamothioyl]benzamide has a molecular weight of 413.54 g/mol, XLogP of 3.83, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-yloxy-N-[(2-morpholin-4-ylphenyl)carbamothioyl]benzamide is sourced from PubChem (CID 3287448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).