methyl 4-[[4-(2-methoxyethylcarbamoyl)phenyl]carbamothioylcarbamoyl]benzoate

C20H21N3O5S — CID 17218528

IUPACmethyl 4-[[4-(2-methoxyethylcarbamoyl)phenyl]carbamothioylcarbamoyl]benzoate
SMILESCOCCNC(=O)c1ccc(NC(=S)NC(=O)c2ccc(C(=O)OC)cc2)cc1
InChIInChI=1S/C20H21N3O5S/c1-27-12-11-21-17(24)13-7-9-16(10-8-13)22-20(29)23-18(25)14-3-5-15(6-4-14)19(26)28-2/h3-10H,11-12H2,1-2H3,(H,21,24)(H2,22,23,25,29)
InChIKeyIVGBQRAITDIART-UHFFFAOYSA-N
MW415.47 g/mol
LogP1.98
Rot. Bonds7

About methyl 4-[[4-(2-methoxyethylcarbamoyl)phenyl]carbamothioylcarbamoyl]benzoate

methyl 4-[[4-(2-methoxyethylcarbamoyl)phenyl]carbamothioylcarbamoyl]benzoate (PubChem CID 17218528) has the molecular formula C20H21N3O5S and a molecular weight of 415.47 g/mol. Its IUPAC name is methyl 4-[[4-(2-methoxyethylcarbamoyl)phenyl]carbamothioylcarbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-(2-methoxyethylcarbamoyl)phenyl]carbamothioylcarbamoyl]benzoate
PubChem CID17218528
Molecular FormulaC20H21N3O5S
Molecular Weight415.47 g/mol
Exact Mass415.12
IUPAC Namemethyl 4-[[4-(2-methoxyethylcarbamoyl)phenyl]carbamothioylcarbamoyl]benzoate
SMILESCOCCNC(=O)c1ccc(NC(=S)NC(=O)c2ccc(C(=O)OC)cc2)cc1
InChIInChI=1S/C20H21N3O5S/c1-27-12-11-21-17(24)13-7-9-16(10-8-13)22-20(29)23-18(25)14-3-5-15(6-4-14)19(26)28-2/h3-10H,11-12H2,1-2H3,(H,21,24)(H2,22,23,25,29)
InChIKeyIVGBQRAITDIART-UHFFFAOYSA-N
XLogP1.98
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[[4-(2-methoxyethoxy)benzoyl]carbamothioylamino]benzoate
CID 17353758
4-[(4-butoxybenzoyl)carbamothioylamino]-N-(2-methoxyethyl)benzamide
CID 17218467
3-bromo-N-[[4-(2-methoxyethylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 54791485
4-[(4-butan-2-yloxybenzoyl)carbamothioylamino]-N-(2-methoxyethyl)benzamide
CID 17218520
methyl 4-[(4-bromobenzoyl)carbamothioylamino]benzoate
CID 54791953
4-[(4-methoxybenzoyl)carbamothioylamino]-N-propylbenzamide
CID 17219121
4-[(2-cyclopentylacetyl)carbamothioylamino]-N-(2-methoxyethyl)benzamide
CID 54786631
3-[(4-methoxybenzoyl)carbamothioylamino]-N-(2-methoxyethyl)benzamide
CID 17219248
methyl 4-[(3,5-dimethylbenzoyl)carbamothioylamino]benzoate
CID 918694
methyl 4-[[4-(3-methylbutoxy)phenyl]carbamothioylcarbamoyl]benzoate
CID 17178604
methyl 4-(propylcarbamothioylcarbamoyl)benzoate
CID 17178546
4-N-(4-acetylphenyl)-1-N-(2-methoxyethyl)benzene-1,4-dicarboxamide
CID 109045198

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-(2-methoxyethylcarbamoyl)phenyl]carbamothioylcarbamoyl]benzoate?
The IUPAC name of methyl 4-[[4-(2-methoxyethylcarbamoyl)phenyl]carbamothioylcarbamoyl]benzoate (CID 17218528) is methyl 4-[[4-(2-methoxyethylcarbamoyl)phenyl]carbamothioylcarbamoyl]benzoate.
What is the SMILES notation for methyl 4-[[4-(2-methoxyethylcarbamoyl)phenyl]carbamothioylcarbamoyl]benzoate?
The canonical SMILES for methyl 4-[[4-(2-methoxyethylcarbamoyl)phenyl]carbamothioylcarbamoyl]benzoate is COCCNC(=O)c1ccc(NC(=S)NC(=O)c2ccc(C(=O)OC)cc2)cc1.
What is the InChIKey of methyl 4-[[4-(2-methoxyethylcarbamoyl)phenyl]carbamothioylcarbamoyl]benzoate?
The InChIKey is IVGBQRAITDIART-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O5S/c1-27-12-11-21-17(24)13-7-9-16(10-8-13)22-20(29)23-18(25)14-3-5-15(6-4-14)19(26)28-2/h3-10H,11-12H2,1-2H3,(H,21,24)(H2,22,23,25,29).
What are the key properties of methyl 4-[[4-(2-methoxyethylcarbamoyl)phenyl]carbamothioylcarbamoyl]benzoate?
methyl 4-[[4-(2-methoxyethylcarbamoyl)phenyl]carbamothioylcarbamoyl]benzoate has a molecular weight of 415.47 g/mol, XLogP of 1.98, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-(2-methoxyethylcarbamoyl)phenyl]carbamothioylcarbamoyl]benzoate is sourced from PubChem (CID 17218528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).