methyl 2-[[4-(2-phenoxyethoxy)benzoyl]carbamothioylamino]benzoate

C24H22N2O5S — CID 4953056

IUPACmethyl 2-[[4-(2-phenoxyethoxy)benzoyl]carbamothioylamino]benzoate
SMILESCOC(=O)c1ccccc1NC(=S)NC(=O)c1ccc(OCCOc2ccccc2)cc1
InChIInChI=1S/C24H22N2O5S/c1-29-23(28)20-9-5-6-10-21(20)25-24(32)26-22(27)17-11-13-19(14-12-17)31-16-15-30-18-7-3-2-4-8-18/h2-14H,15-16H2,1H3,(H2,25,26,27,32)
InChIKeyFMDHEDZHMBOXDA-UHFFFAOYSA-N
MW450.52 g/mol
LogP4.06
Rot. Bonds8

About methyl 2-[[4-(2-phenoxyethoxy)benzoyl]carbamothioylamino]benzoate

methyl 2-[[4-(2-phenoxyethoxy)benzoyl]carbamothioylamino]benzoate (PubChem CID 4953056) has the molecular formula C24H22N2O5S and a molecular weight of 450.52 g/mol. Its IUPAC name is methyl 2-[[4-(2-phenoxyethoxy)benzoyl]carbamothioylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[4-(2-phenoxyethoxy)benzoyl]carbamothioylamino]benzoate
PubChem CID4953056
Molecular FormulaC24H22N2O5S
Molecular Weight450.52 g/mol
Exact Mass450.12
IUPAC Namemethyl 2-[[4-(2-phenoxyethoxy)benzoyl]carbamothioylamino]benzoate
SMILESCOC(=O)c1ccccc1NC(=S)NC(=O)c1ccc(OCCOc2ccccc2)cc1
InChIInChI=1S/C24H22N2O5S/c1-29-23(28)20-9-5-6-10-21(20)25-24(32)26-22(27)17-11-13-19(14-12-17)31-16-15-30-18-7-3-2-4-8-18/h2-14H,15-16H2,1H3,(H2,25,26,27,32)
InChIKeyFMDHEDZHMBOXDA-UHFFFAOYSA-N
XLogP4.06
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.52
LogP ≤ 54.06
H-Bond Donors ≤ 52
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 2-[(4-pentoxybenzoyl)carbamothioylamino]benzoate
CID 4935744
N-[(2-methoxyphenyl)carbamothioyl]-4-(2-phenoxyethoxy)benzamide
CID 4953061
N-(2-hydroxyethyl)-2-[[4-(2-phenoxyethoxy)benzoyl]carbamothioylamino]benzamide
CID 17351324
N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-4-(2-phenoxyethoxy)benzamide
CID 4953102
2-[(4-propoxybenzoyl)carbamothioylamino]benzoate
CID 2294416
N-[[2-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17131025
N-methyl-2-[[4-(3-methylbutoxy)benzoyl]carbamothioylamino]benzamide
CID 17354136
2-[(4-butoxybenzoyl)carbamothioylamino]-N-butylbenzamide
CID 17149493
N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]-4-(2-phenoxyethoxy)benzamide
CID 46760871
N-phenyl-2-[[4-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide
CID 4956837
N,N-dimethyl-2-[[4-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide
CID 4956970
methyl 2-[(3-ethoxybenzoyl)carbamothioylamino]benzoate
CID 4957681

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-(2-phenoxyethoxy)benzoyl]carbamothioylamino]benzoate?
The IUPAC name of methyl 2-[[4-(2-phenoxyethoxy)benzoyl]carbamothioylamino]benzoate (CID 4953056) is methyl 2-[[4-(2-phenoxyethoxy)benzoyl]carbamothioylamino]benzoate.
What is the SMILES notation for methyl 2-[[4-(2-phenoxyethoxy)benzoyl]carbamothioylamino]benzoate?
The canonical SMILES for methyl 2-[[4-(2-phenoxyethoxy)benzoyl]carbamothioylamino]benzoate is COC(=O)c1ccccc1NC(=S)NC(=O)c1ccc(OCCOc2ccccc2)cc1.
What is the InChIKey of methyl 2-[[4-(2-phenoxyethoxy)benzoyl]carbamothioylamino]benzoate?
The InChIKey is FMDHEDZHMBOXDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O5S/c1-29-23(28)20-9-5-6-10-21(20)25-24(32)26-22(27)17-11-13-19(14-12-17)31-16-15-30-18-7-3-2-4-8-18/h2-14H,15-16H2,1H3,(H2,25,26,27,32).
What are the key properties of methyl 2-[[4-(2-phenoxyethoxy)benzoyl]carbamothioylamino]benzoate?
methyl 2-[[4-(2-phenoxyethoxy)benzoyl]carbamothioylamino]benzoate has a molecular weight of 450.52 g/mol, XLogP of 4.06, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-(2-phenoxyethoxy)benzoyl]carbamothioylamino]benzoate is sourced from PubChem (CID 4953056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).