methyl 5-(benzoylcarbamothioylamino)-2-morpholin-4-ylbenzoate

C20H21N3O4S — CID 2741290

IUPACmethyl 5-(benzoylcarbamothioylamino)-2-morpholin-4-ylbenzoate
SMILESCOC(=O)c1cc(NC(=S)NC(=O)c2ccccc2)ccc1N1CCOCC1
InChIInChI=1S/C20H21N3O4S/c1-26-19(25)16-13-15(7-8-17(16)23-9-11-27-12-10-23)21-20(28)22-18(24)14-5-3-2-4-6-14/h2-8,13H,9-12H2,1H3,(H2,21,22,24,28)
InChIKeyAKVSGMLRJAVCIE-UHFFFAOYSA-N
MW399.47 g/mol
LogP2.44
Rot. Bonds4

About methyl 5-(benzoylcarbamothioylamino)-2-morpholin-4-ylbenzoate

methyl 5-(benzoylcarbamothioylamino)-2-morpholin-4-ylbenzoate (PubChem CID 2741290) has the molecular formula C20H21N3O4S and a molecular weight of 399.47 g/mol. Its IUPAC name is methyl 5-(benzoylcarbamothioylamino)-2-morpholin-4-ylbenzoate.

Molecular Properties

Compound Namemethyl 5-(benzoylcarbamothioylamino)-2-morpholin-4-ylbenzoate
PubChem CID2741290
Molecular FormulaC20H21N3O4S
Molecular Weight399.47 g/mol
Exact Mass399.13
IUPAC Namemethyl 5-(benzoylcarbamothioylamino)-2-morpholin-4-ylbenzoate
SMILESCOC(=O)c1cc(NC(=S)NC(=O)c2ccccc2)ccc1N1CCOCC1
InChIInChI=1S/C20H21N3O4S/c1-26-19(25)16-13-15(7-8-17(16)23-9-11-27-12-10-23)21-20(28)22-18(24)14-5-3-2-4-6-14/h2-8,13H,9-12H2,1H3,(H2,21,22,24,28)
InChIKeyAKVSGMLRJAVCIE-UHFFFAOYSA-N
XLogP2.44
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

Methyl 2-({[(4-methylbenzoyl)amino]carbonothioyl}amino)benzoate
CID 881867
Methyl 3-{[(4-methyl-1-piperazinyl)carbonothioyl]amino}benzoate
CID 726423
Ethyl 3-{[(4-methylbenzyl)carbamothioyl]amino}benzoate
CID 970082
Dimethyl 2-[(1-piperidinylcarbonothioyl)amino]terephthalate
CID 1832317
Dimethyl 2-{[(4-phenyl-1-piperazinyl)carbonothioyl]amino}terephthalate
CID 1940329
Methyl 2-[(4-cyclohexylpiperazine-1-carbothioyl)amino]benzoate
CID 3872378
6-(7-methoxycarbonyl-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanoic acid
CID 4384925
Dimethyl 2-{[(4-methylpiperidin-1-yl)carbonothioyl]amino}terephthalate
CID 12005274
Dimethyl 2-({[benzyl(ethyl)amino]carbonothioyl}amino)terephthalate
CID 12005369
Dimethyl 2-{[(dipropylamino)carbonothioyl]amino}terephthalate
CID 12005372
Dimethyl 2-{[(3-methylpiperidin-1-yl)carbonothioyl]amino}terephthalate
CID 12005402
Dimethyl 2-({[ethyl(2-hydroxyethyl)amino]carbonothioyl}amino)terephthalate
CID 12005424

Frequently Asked Questions

What is the IUPAC name of methyl 5-(benzoylcarbamothioylamino)-2-morpholin-4-ylbenzoate?
The IUPAC name of methyl 5-(benzoylcarbamothioylamino)-2-morpholin-4-ylbenzoate (CID 2741290) is methyl 5-(benzoylcarbamothioylamino)-2-morpholin-4-ylbenzoate.
What is the SMILES notation for methyl 5-(benzoylcarbamothioylamino)-2-morpholin-4-ylbenzoate?
The canonical SMILES for methyl 5-(benzoylcarbamothioylamino)-2-morpholin-4-ylbenzoate is COC(=O)c1cc(NC(=S)NC(=O)c2ccccc2)ccc1N1CCOCC1.
What is the InChIKey of methyl 5-(benzoylcarbamothioylamino)-2-morpholin-4-ylbenzoate?
The InChIKey is AKVSGMLRJAVCIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4S/c1-26-19(25)16-13-15(7-8-17(16)23-9-11-27-12-10-23)21-20(28)22-18(24)14-5-3-2-4-6-14/h2-8,13H,9-12H2,1H3,(H2,21,22,24,28).
What are the key properties of methyl 5-(benzoylcarbamothioylamino)-2-morpholin-4-ylbenzoate?
methyl 5-(benzoylcarbamothioylamino)-2-morpholin-4-ylbenzoate has a molecular weight of 399.47 g/mol, XLogP of 2.44, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(benzoylcarbamothioylamino)-2-morpholin-4-ylbenzoate is sourced from PubChem (CID 2741290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).