methyl 4-morpholin-4-yl-3-[(4-phenylbenzoyl)carbamothioylamino]benzoate

C26H25N3O4S — CID 17336444

IUPACmethyl 4-morpholin-4-yl-3-[(4-phenylbenzoyl)carbamothioylamino]benzoate
SMILESCOC(=O)c1ccc(N2CCOCC2)c(NC(=S)NC(=O)c2ccc(-c3ccccc3)cc2)c1
InChIInChI=1S/C26H25N3O4S/c1-32-25(31)21-11-12-23(29-13-15-33-16-14-29)22(17-21)27-26(34)28-24(30)20-9-7-19(8-10-20)18-5-3-2-4-6-18/h2-12,17H,13-16H2,1H3,(H2,27,28,30,34)
InChIKeyZXQNVPRHMQPVGG-UHFFFAOYSA-N
MW475.57 g/mol
LogP4.10
Rot. Bonds5

About methyl 4-morpholin-4-yl-3-[(4-phenylbenzoyl)carbamothioylamino]benzoate

methyl 4-morpholin-4-yl-3-[(4-phenylbenzoyl)carbamothioylamino]benzoate (PubChem CID 17336444) has the molecular formula C26H25N3O4S and a molecular weight of 475.57 g/mol. Its IUPAC name is methyl 4-morpholin-4-yl-3-[(4-phenylbenzoyl)carbamothioylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-morpholin-4-yl-3-[(4-phenylbenzoyl)carbamothioylamino]benzoate
PubChem CID17336444
Molecular FormulaC26H25N3O4S
Molecular Weight475.57 g/mol
Exact Mass475.16
IUPAC Namemethyl 4-morpholin-4-yl-3-[(4-phenylbenzoyl)carbamothioylamino]benzoate
SMILESCOC(=O)c1ccc(N2CCOCC2)c(NC(=S)NC(=O)c2ccc(-c3ccccc3)cc2)c1
InChIInChI=1S/C26H25N3O4S/c1-32-25(31)21-11-12-23(29-13-15-33-16-14-29)22(17-21)27-26(34)28-24(30)20-9-7-19(8-10-20)18-5-3-2-4-6-18/h2-12,17H,13-16H2,1H3,(H2,27,28,30,34)
InChIKeyZXQNVPRHMQPVGG-UHFFFAOYSA-N
XLogP4.10
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.57
LogP ≤ 54.10
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

methyl 4-(4-methylpiperazin-1-yl)-3-[(4-phenylbenzoyl)carbamothioylamino]benzoate
CID 17098889
methyl 3-[(3,4-dichlorobenzoyl)carbamothioylamino]-4-morpholin-4-ylbenzoate
CID 17336341
methyl 3-[(3-bromo-4-methoxybenzoyl)carbamothioylamino]-4-morpholin-4-ylbenzoate
CID 17336384
N-[(2-morpholin-4-ylphenyl)carbamothioyl]benzamide
CID 21215408
methyl 3-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-4-morpholin-4-ylbenzoate
CID 17336542
methyl 4-morpholin-4-yl-3-[[5-(3-nitrophenyl)furan-2-carbonyl]carbamothioylamino]benzoate
CID 17336527
methyl 4-morpholin-4-yl-3-[(2-morpholin-4-yl-5-nitrobenzoyl)carbamothioylamino]benzoate
CID 17336538
methyl 4-(4-benzoylpiperazin-1-yl)-3-[(4-tert-butylbenzoyl)carbamothioylamino]benzoate
CID 17091865
4-iodo-N-[(2-morpholin-4-ylphenyl)carbamothioyl]benzamide
CID 1017014
methyl 4-(4-benzoylpiperazin-1-yl)-3-[(3-chlorobenzoyl)carbamothioylamino]benzoate
CID 17091871
N-[(5-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-4-iodobenzamide
CID 3297915
methyl 4-(4-benzylpiperazin-1-yl)-3-[(4-phenylbenzoyl)amino]benzoate;hydrochloride
CID 163326563

Frequently Asked Questions

What is the IUPAC name of methyl 4-morpholin-4-yl-3-[(4-phenylbenzoyl)carbamothioylamino]benzoate?
The IUPAC name of methyl 4-morpholin-4-yl-3-[(4-phenylbenzoyl)carbamothioylamino]benzoate (CID 17336444) is methyl 4-morpholin-4-yl-3-[(4-phenylbenzoyl)carbamothioylamino]benzoate.
What is the SMILES notation for methyl 4-morpholin-4-yl-3-[(4-phenylbenzoyl)carbamothioylamino]benzoate?
The canonical SMILES for methyl 4-morpholin-4-yl-3-[(4-phenylbenzoyl)carbamothioylamino]benzoate is COC(=O)c1ccc(N2CCOCC2)c(NC(=S)NC(=O)c2ccc(-c3ccccc3)cc2)c1.
What is the InChIKey of methyl 4-morpholin-4-yl-3-[(4-phenylbenzoyl)carbamothioylamino]benzoate?
The InChIKey is ZXQNVPRHMQPVGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O4S/c1-32-25(31)21-11-12-23(29-13-15-33-16-14-29)22(17-21)27-26(34)28-24(30)20-9-7-19(8-10-20)18-5-3-2-4-6-18/h2-12,17H,13-16H2,1H3,(H2,27,28,30,34).
What are the key properties of methyl 4-morpholin-4-yl-3-[(4-phenylbenzoyl)carbamothioylamino]benzoate?
methyl 4-morpholin-4-yl-3-[(4-phenylbenzoyl)carbamothioylamino]benzoate has a molecular weight of 475.57 g/mol, XLogP of 4.10, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-morpholin-4-yl-3-[(4-phenylbenzoyl)carbamothioylamino]benzoate is sourced from PubChem (CID 17336444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).