4-ethoxy-N-[[3-(morpholine-4-carbonyl)phenyl]carbamothioyl]benzamide

C21H23N3O4S — CID 17205854

IUPAC4-ethoxy-N-[[3-(morpholine-4-carbonyl)phenyl]carbamothioyl]benzamide
SMILESCCOc1ccc(C(=O)NC(=S)Nc2cccc(C(=O)N3CCOCC3)c2)cc1
InChIInChI=1S/C21H23N3O4S/c1-2-28-18-8-6-15(7-9-18)19(25)23-21(29)22-17-5-3-4-16(14-17)20(26)24-10-12-27-13-11-24/h3-9,14H,2,10-13H2,1H3,(H2,22,23,25,29)
InChIKeyRYYWTRBCFXQSHZ-UHFFFAOYSA-N
MW413.50 g/mol
LogP2.68
Rot. Bonds5

About 4-ethoxy-N-[[3-(morpholine-4-carbonyl)phenyl]carbamothioyl]benzamide

4-ethoxy-N-[[3-(morpholine-4-carbonyl)phenyl]carbamothioyl]benzamide (PubChem CID 17205854) has the molecular formula C21H23N3O4S and a molecular weight of 413.50 g/mol. Its IUPAC name is 4-ethoxy-N-[[3-(morpholine-4-carbonyl)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name4-ethoxy-N-[[3-(morpholine-4-carbonyl)phenyl]carbamothioyl]benzamide
PubChem CID17205854
Molecular FormulaC21H23N3O4S
Molecular Weight413.50 g/mol
Exact Mass413.14
IUPAC Name4-ethoxy-N-[[3-(morpholine-4-carbonyl)phenyl]carbamothioyl]benzamide
SMILESCCOc1ccc(C(=O)NC(=S)Nc2cccc(C(=O)N3CCOCC3)c2)cc1
InChIInChI=1S/C21H23N3O4S/c1-2-28-18-8-6-15(7-9-18)19(25)23-21(29)22-17-5-3-4-16(14-17)20(26)24-10-12-27-13-11-24/h3-9,14H,2,10-13H2,1H3,(H2,22,23,25,29)
InChIKeyRYYWTRBCFXQSHZ-UHFFFAOYSA-N
XLogP2.68
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 52.68
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

4-ethoxy-N-[3-(morpholine-4-carbonyl)phenyl]benzamide
CID 17205497
3-bromo-4-butoxy-N-[[3-(morpholine-4-carbonyl)phenyl]carbamothioyl]benzamide
CID 17205877
3-ethoxy-N-[3-(morpholine-4-carbonyl)phenyl]benzamide
CID 17205535
N-[[3-(azepane-1-carbonyl)phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 26159935
3-[(4-ethoxybenzoyl)carbamothioylamino]-N-(3-methylphenyl)benzamide
CID 26164999
5-bromo-N-[[3-(morpholine-4-carbonyl)phenyl]carbamothioyl]pyridine-3-carboxamide
CID 54860084
4-ethoxy-N-[[4-(morpholin-4-ylmethyl)phenyl]carbamothioyl]benzamide
CID 979170
N-[3-[4-(4-ethoxybenzoyl)-1,4-diazepane-1-carbonyl]phenyl]acetamide
CID 108545962
N-[(3-butoxyphenyl)carbamothioyl]-4-ethoxybenzamide
CID 17095199
N-[[3-(morpholine-4-carbonyl)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 17205909
3-ethoxy-N-[[4-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 17179847
N-[[2-(morpholine-4-carbonyl)phenyl]carbamothioyl]-4-propoxybenzamide
CID 4938956

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-N-[[3-(morpholine-4-carbonyl)phenyl]carbamothioyl]benzamide?
The IUPAC name of 4-ethoxy-N-[[3-(morpholine-4-carbonyl)phenyl]carbamothioyl]benzamide (CID 17205854) is 4-ethoxy-N-[[3-(morpholine-4-carbonyl)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 4-ethoxy-N-[[3-(morpholine-4-carbonyl)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 4-ethoxy-N-[[3-(morpholine-4-carbonyl)phenyl]carbamothioyl]benzamide is CCOc1ccc(C(=O)NC(=S)Nc2cccc(C(=O)N3CCOCC3)c2)cc1.
What is the InChIKey of 4-ethoxy-N-[[3-(morpholine-4-carbonyl)phenyl]carbamothioyl]benzamide?
The InChIKey is RYYWTRBCFXQSHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4S/c1-2-28-18-8-6-15(7-9-18)19(25)23-21(29)22-17-5-3-4-16(14-17)20(26)24-10-12-27-13-11-24/h3-9,14H,2,10-13H2,1H3,(H2,22,23,25,29).
What are the key properties of 4-ethoxy-N-[[3-(morpholine-4-carbonyl)phenyl]carbamothioyl]benzamide?
4-ethoxy-N-[[3-(morpholine-4-carbonyl)phenyl]carbamothioyl]benzamide has a molecular weight of 413.50 g/mol, XLogP of 2.68, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-N-[[3-(morpholine-4-carbonyl)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 17205854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).