methyl 4-[[2-(1-phenylethylcarbamoyl)phenyl]carbamothioylcarbamoyl]benzoate

C25H23N3O4S — CID 17178567

IUPACmethyl 4-[[2-(1-phenylethylcarbamoyl)phenyl]carbamothioylcarbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)NC(=S)Nc2ccccc2C(=O)NC(C)c2ccccc2)cc1
InChIInChI=1S/C25H23N3O4S/c1-16(17-8-4-3-5-9-17)26-23(30)20-10-6-7-11-21(20)27-25(33)28-22(29)18-12-14-19(15-13-18)24(31)32-2/h3-16H,1-2H3,(H,26,30)(H2,27,28,29,33)
InChIKeyWLXNKQHWJULDNL-UHFFFAOYSA-N
MW461.54 g/mol
LogP4.09
Rot. Bonds6

About methyl 4-[[2-(1-phenylethylcarbamoyl)phenyl]carbamothioylcarbamoyl]benzoate

methyl 4-[[2-(1-phenylethylcarbamoyl)phenyl]carbamothioylcarbamoyl]benzoate (PubChem CID 17178567) has the molecular formula C25H23N3O4S and a molecular weight of 461.54 g/mol. Its IUPAC name is methyl 4-[[2-(1-phenylethylcarbamoyl)phenyl]carbamothioylcarbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-(1-phenylethylcarbamoyl)phenyl]carbamothioylcarbamoyl]benzoate
PubChem CID17178567
Molecular FormulaC25H23N3O4S
Molecular Weight461.54 g/mol
Exact Mass461.14
IUPAC Namemethyl 4-[[2-(1-phenylethylcarbamoyl)phenyl]carbamothioylcarbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)NC(=S)Nc2ccccc2C(=O)NC(C)c2ccccc2)cc1
InChIInChI=1S/C25H23N3O4S/c1-16(17-8-4-3-5-9-17)26-23(30)20-10-6-7-11-21(20)27-25(33)28-22(29)18-12-14-19(15-13-18)24(31)32-2/h3-16H,1-2H3,(H,26,30)(H2,27,28,29,33)
InChIKeyWLXNKQHWJULDNL-UHFFFAOYSA-N
XLogP4.09
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.54
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 4-[[2-(1-phenylethylcarbamoyl)phenyl]carbamothioylcarbamoyl]benzoate with MolForge

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Related Compounds

methyl 4-[[2-(phenylcarbamoyl)phenyl]carbamothioylcarbamoyl]benzoate
CID 17178462
2-[(4-phenylbenzoyl)carbamothioylamino]-N-propan-2-ylbenzamide
CID 4945518
methyl 4-[[2-(tert-butylcarbamoyl)phenyl]carbamothioylcarbamoyl]benzoate
CID 17178571
N-(1-phenylethyl)-2-[(2-propan-2-yloxybenzoyl)carbamothioylamino]benzamide
CID 17045880
N-[[2-(1-phenylethylcarbamoyl)phenyl]carbamothioyl]thiophene-2-carboxamide
CID 4935194
2-[(3-ethoxybenzoyl)carbamothioylamino]-N-(1-phenylethyl)benzamide
CID 4957718
2-[[3-(2-methylpropoxy)benzoyl]carbamothioylamino]-N-(1-phenylethyl)benzamide
CID 17140633
2-[(4-bromobenzoyl)amino]-N-(1-phenylethyl)benzamide
CID 2943396
methyl 4-[[2-(3-methoxypropylcarbamoyl)phenyl]carbamothioylcarbamoyl]benzoate
CID 17178653
[2-oxo-2-[2-[[(1S)-1-phenylethyl]carbamoyl]anilino]ethyl] 4-hydroxybenzoate
CID 7866708
propyl 4-oxo-4-[[2-(1-phenylethylcarbamoyl)phenyl]carbamothioylamino]butanoate
CID 4935286
2-[(4-propan-2-yloxybenzoyl)carbamothioylamino]benzoic acid
CID 1327370

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(1-phenylethylcarbamoyl)phenyl]carbamothioylcarbamoyl]benzoate?
The IUPAC name of methyl 4-[[2-(1-phenylethylcarbamoyl)phenyl]carbamothioylcarbamoyl]benzoate (CID 17178567) is methyl 4-[[2-(1-phenylethylcarbamoyl)phenyl]carbamothioylcarbamoyl]benzoate.
What is the SMILES notation for methyl 4-[[2-(1-phenylethylcarbamoyl)phenyl]carbamothioylcarbamoyl]benzoate?
The canonical SMILES for methyl 4-[[2-(1-phenylethylcarbamoyl)phenyl]carbamothioylcarbamoyl]benzoate is COC(=O)c1ccc(C(=O)NC(=S)Nc2ccccc2C(=O)NC(C)c2ccccc2)cc1.
What is the InChIKey of methyl 4-[[2-(1-phenylethylcarbamoyl)phenyl]carbamothioylcarbamoyl]benzoate?
The InChIKey is WLXNKQHWJULDNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O4S/c1-16(17-8-4-3-5-9-17)26-23(30)20-10-6-7-11-21(20)27-25(33)28-22(29)18-12-14-19(15-13-18)24(31)32-2/h3-16H,1-2H3,(H,26,30)(H2,27,28,29,33).
What are the key properties of methyl 4-[[2-(1-phenylethylcarbamoyl)phenyl]carbamothioylcarbamoyl]benzoate?
methyl 4-[[2-(1-phenylethylcarbamoyl)phenyl]carbamothioylcarbamoyl]benzoate has a molecular weight of 461.54 g/mol, XLogP of 4.09, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(1-phenylethylcarbamoyl)phenyl]carbamothioylcarbamoyl]benzoate is sourced from PubChem (CID 17178567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).