N-[[3-(morpholine-4-carbonyl)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide

C27H27N3O4S — CID 17205909

IUPACN-[[3-(morpholine-4-carbonyl)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide
SMILESO=C(NC(=S)Nc1cccc(C(=O)N2CCOCC2)c1)c1ccccc1OCCc1ccccc1
InChIInChI=1S/C27H27N3O4S/c31-25(23-11-4-5-12-24(23)34-16-13-20-7-2-1-3-8-20)29-27(35)28-22-10-6-9-21(19-22)26(32)30-14-17-33-18-15-30/h1-12,19H,13-18H2,(H2,28,29,31,35)
InChIKeyVGWKAIFQXDOBPM-UHFFFAOYSA-N
MW489.60 g/mol
LogP3.91
Rot. Bonds7

About N-[[3-(morpholine-4-carbonyl)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide

N-[[3-(morpholine-4-carbonyl)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide (PubChem CID 17205909) has the molecular formula C27H27N3O4S and a molecular weight of 489.60 g/mol. Its IUPAC name is N-[[3-(morpholine-4-carbonyl)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide.

Molecular Properties

Compound NameN-[[3-(morpholine-4-carbonyl)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide
PubChem CID17205909
Molecular FormulaC27H27N3O4S
Molecular Weight489.60 g/mol
Exact Mass489.17
IUPAC NameN-[[3-(morpholine-4-carbonyl)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide
SMILESO=C(NC(=S)Nc1cccc(C(=O)N2CCOCC2)c1)c1ccccc1OCCc1ccccc1
InChIInChI=1S/C27H27N3O4S/c31-25(23-11-4-5-12-24(23)34-16-13-20-7-2-1-3-8-20)29-27(35)28-22-10-6-9-21(19-22)26(32)30-14-17-33-18-15-30/h1-12,19H,13-18H2,(H2,28,29,31,35)
InChIKeyVGWKAIFQXDOBPM-UHFFFAOYSA-N
XLogP3.91
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.60
LogP ≤ 53.91
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

5-bromo-N-[[3-(morpholine-4-carbonyl)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 17205900
N-[3-(morpholine-4-carbonyl)phenyl]-2-phenylmethoxybenzamide
CID 175178131
2-butoxy-N-[[3-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 26158696
N-[[3-(2-phenoxyethoxy)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 19628562
N-[[3-(dipropylcarbamoyl)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 26162678
3-bromo-N-[[2-(morpholine-4-carbonyl)phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 17073070
N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 19628496
2-methoxy-N-[[3-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 26158648
4-ethoxy-N-[[3-(morpholine-4-carbonyl)phenyl]carbamothioyl]benzamide
CID 17205854
3-bromo-4-butoxy-N-[[3-(morpholine-4-carbonyl)phenyl]carbamothioyl]benzamide
CID 17205877
N-[[3-(benzylcarbamoyl)phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 28639081
N-[[3-(3-methylbutoxy)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 19628556

Frequently Asked Questions

What is the IUPAC name of N-[[3-(morpholine-4-carbonyl)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide?
The IUPAC name of N-[[3-(morpholine-4-carbonyl)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide (CID 17205909) is N-[[3-(morpholine-4-carbonyl)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide.
What is the SMILES notation for N-[[3-(morpholine-4-carbonyl)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide?
The canonical SMILES for N-[[3-(morpholine-4-carbonyl)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide is O=C(NC(=S)Nc1cccc(C(=O)N2CCOCC2)c1)c1ccccc1OCCc1ccccc1.
What is the InChIKey of N-[[3-(morpholine-4-carbonyl)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide?
The InChIKey is VGWKAIFQXDOBPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O4S/c31-25(23-11-4-5-12-24(23)34-16-13-20-7-2-1-3-8-20)29-27(35)28-22-10-6-9-21(19-22)26(32)30-14-17-33-18-15-30/h1-12,19H,13-18H2,(H2,28,29,31,35).
What are the key properties of N-[[3-(morpholine-4-carbonyl)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide?
N-[[3-(morpholine-4-carbonyl)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide has a molecular weight of 489.60 g/mol, XLogP of 3.91, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(morpholine-4-carbonyl)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide is sourced from PubChem (CID 17205909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).