ethyl 4-[(3-morpholin-4-ylsulfonylphenyl)carbamothioylamino]benzoate

C20H23N3O5S2 — CID 19680395

IUPACethyl 4-[(3-morpholin-4-ylsulfonylphenyl)carbamothioylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=S)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)cc1
InChIInChI=1S/C20H23N3O5S2/c1-2-28-19(24)15-6-8-16(9-7-15)21-20(29)22-17-4-3-5-18(14-17)30(25,26)23-10-12-27-13-11-23/h3-9,14H,2,10-13H2,1H3,(H2,21,22,29)
InChIKeyPBGUSUPTTNYARW-UHFFFAOYSA-N
MW449.55 g/mol
LogP2.69
Rot. Bonds6

About ethyl 4-[(3-morpholin-4-ylsulfonylphenyl)carbamothioylamino]benzoate

ethyl 4-[(3-morpholin-4-ylsulfonylphenyl)carbamothioylamino]benzoate (PubChem CID 19680395) has the molecular formula C20H23N3O5S2 and a molecular weight of 449.55 g/mol. Its IUPAC name is ethyl 4-[(3-morpholin-4-ylsulfonylphenyl)carbamothioylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(3-morpholin-4-ylsulfonylphenyl)carbamothioylamino]benzoate
PubChem CID19680395
Molecular FormulaC20H23N3O5S2
Molecular Weight449.55 g/mol
Exact Mass449.11
IUPAC Nameethyl 4-[(3-morpholin-4-ylsulfonylphenyl)carbamothioylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=S)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)cc1
InChIInChI=1S/C20H23N3O5S2/c1-2-28-19(24)15-6-8-16(9-7-15)21-20(29)22-17-4-3-5-18(14-17)30(25,26)23-10-12-27-13-11-23/h3-9,14H,2,10-13H2,1H3,(H2,21,22,29)
InChIKeyPBGUSUPTTNYARW-UHFFFAOYSA-N
XLogP2.69
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-morpholin-4-ylsulfonylbenzoate
CID 793747
1-[4-[(2R)-butan-2-yl]phenyl]-3-(3-morpholin-4-ylsulfonylphenyl)thiourea
CID 27087813
[2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 4-ethoxybenzoate
CID 55315274
1-methyl-3-(3-morpholin-4-ylsulfonylphenyl)thiourea
CID 19680404
propyl 4-[(3-morpholin-4-ylsulfonylbenzoyl)amino]benzoate
CID 18209204
ethyl 4-[[3-methyl-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]butanoyl]amino]benzoate
CID 4832026
diethyl 5-[(3-morpholin-4-ylsulfonylbenzoyl)amino]benzene-1,3-dicarboxylate
CID 26874310
ethyl 4-[(2-bromo-5-morpholin-4-ylsulfonylbenzoyl)amino]benzoate
CID 26253160
1-butyl-3-(3-morpholin-4-ylsulfonylphenyl)thiourea
CID 19680401
[2-(3-methylanilino)-2-oxoethyl] 4-morpholin-4-ylsulfonylbenzoate
CID 8705268
1-O-methyl 4-O-[1-(3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] benzene-1,4-dicarboxylate
CID 42985084
dimethyl 3-methyl-5-[(3-morpholin-4-ylsulfonylphenyl)carbamothioylamino]thiophene-2,4-dicarboxylate
CID 19680437

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3-morpholin-4-ylsulfonylphenyl)carbamothioylamino]benzoate?
The IUPAC name of ethyl 4-[(3-morpholin-4-ylsulfonylphenyl)carbamothioylamino]benzoate (CID 19680395) is ethyl 4-[(3-morpholin-4-ylsulfonylphenyl)carbamothioylamino]benzoate.
What is the SMILES notation for ethyl 4-[(3-morpholin-4-ylsulfonylphenyl)carbamothioylamino]benzoate?
The canonical SMILES for ethyl 4-[(3-morpholin-4-ylsulfonylphenyl)carbamothioylamino]benzoate is CCOC(=O)c1ccc(NC(=S)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)cc1.
What is the InChIKey of ethyl 4-[(3-morpholin-4-ylsulfonylphenyl)carbamothioylamino]benzoate?
The InChIKey is PBGUSUPTTNYARW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O5S2/c1-2-28-19(24)15-6-8-16(9-7-15)21-20(29)22-17-4-3-5-18(14-17)30(25,26)23-10-12-27-13-11-23/h3-9,14H,2,10-13H2,1H3,(H2,21,22,29).
What are the key properties of ethyl 4-[(3-morpholin-4-ylsulfonylphenyl)carbamothioylamino]benzoate?
ethyl 4-[(3-morpholin-4-ylsulfonylphenyl)carbamothioylamino]benzoate has a molecular weight of 449.55 g/mol, XLogP of 2.69, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3-morpholin-4-ylsulfonylphenyl)carbamothioylamino]benzoate is sourced from PubChem (CID 19680395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).