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

C19H20N2O5S — CID 17353758

IUPACmethyl 4-[[4-(2-methoxyethoxy)benzoyl]carbamothioylamino]benzoate
SMILESCOCCOc1ccc(C(=O)NC(=S)Nc2ccc(C(=O)OC)cc2)cc1
InChIInChI=1S/C19H20N2O5S/c1-24-11-12-26-16-9-5-13(6-10-16)17(22)21-19(27)20-15-7-3-14(4-8-15)18(23)25-2/h3-10H,11-12H2,1-2H3,(H2,20,21,22,27)
InChIKeyYQMMNZDHHLKXOM-UHFFFAOYSA-N
MW388.45 g/mol
LogP2.63
Rot. Bonds7

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

methyl 4-[[4-(2-methoxyethoxy)benzoyl]carbamothioylamino]benzoate (PubChem CID 17353758) has the molecular formula C19H20N2O5S and a molecular weight of 388.45 g/mol. Its IUPAC name is methyl 4-[[4-(2-methoxyethoxy)benzoyl]carbamothioylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-(2-methoxyethoxy)benzoyl]carbamothioylamino]benzoate
PubChem CID17353758
Molecular FormulaC19H20N2O5S
Molecular Weight388.45 g/mol
Exact Mass388.11
IUPAC Namemethyl 4-[[4-(2-methoxyethoxy)benzoyl]carbamothioylamino]benzoate
SMILESCOCCOc1ccc(C(=O)NC(=S)Nc2ccc(C(=O)OC)cc2)cc1
InChIInChI=1S/C19H20N2O5S/c1-24-11-12-26-16-9-5-13(6-10-16)17(22)21-19(27)20-15-7-3-14(4-8-15)18(23)25-2/h3-10H,11-12H2,1-2H3,(H2,20,21,22,27)
InChIKeyYQMMNZDHHLKXOM-UHFFFAOYSA-N
XLogP2.63
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 52.63
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

ethyl 4-[[4-(2-methoxyethoxy)benzoyl]carbamothioylamino]benzoate
CID 17353721
N-[[4-(2-methoxyethoxy)phenyl]carbamothioyl]-4-methylbenzamide
CID 17340536
methyl 4-[[4-(3-methylbutoxy)phenyl]carbamothioylcarbamoyl]benzoate
CID 17178604
methyl 4-[[4-(2-methoxyethoxy)phenyl]carbamoyl]benzoate
CID 17178280
N-[[4-(2-ethoxyethoxy)phenyl]carbamothioyl]-4-(2-methoxyethoxy)benzamide
CID 17130787
ethyl 4-[[4-(2-ethoxyethoxy)benzoyl]carbamothioylamino]benzoate
CID 17112872
methyl 4-[[4-(2-cyclohexylethoxy)phenyl]carbamothioylcarbamoyl]benzoate
CID 17178646
methyl 4-[[4-(2-methoxyethylcarbamoyl)phenyl]carbamothioylcarbamoyl]benzoate
CID 17218528
methyl 4-[(4-phenylmethoxybenzoyl)carbamothioylamino]benzoate
CID 22777389
N-[(4-heptoxyphenyl)carbamothioyl]-4-hexoxybenzamide
CID 4951656
N-[(4-methoxyphenyl)carbamothioyl]-4-propoxybenzamide
CID 2283977
4-[(4-butoxybenzoyl)carbamothioylamino]-N-methylbenzamide
CID 28642930

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-(2-methoxyethoxy)benzoyl]carbamothioylamino]benzoate?
The IUPAC name of methyl 4-[[4-(2-methoxyethoxy)benzoyl]carbamothioylamino]benzoate (CID 17353758) is methyl 4-[[4-(2-methoxyethoxy)benzoyl]carbamothioylamino]benzoate.
What is the SMILES notation for methyl 4-[[4-(2-methoxyethoxy)benzoyl]carbamothioylamino]benzoate?
The canonical SMILES for methyl 4-[[4-(2-methoxyethoxy)benzoyl]carbamothioylamino]benzoate is COCCOc1ccc(C(=O)NC(=S)Nc2ccc(C(=O)OC)cc2)cc1.
What is the InChIKey of methyl 4-[[4-(2-methoxyethoxy)benzoyl]carbamothioylamino]benzoate?
The InChIKey is YQMMNZDHHLKXOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O5S/c1-24-11-12-26-16-9-5-13(6-10-16)17(22)21-19(27)20-15-7-3-14(4-8-15)18(23)25-2/h3-10H,11-12H2,1-2H3,(H2,20,21,22,27).
What are the key properties of methyl 4-[[4-(2-methoxyethoxy)benzoyl]carbamothioylamino]benzoate?
methyl 4-[[4-(2-methoxyethoxy)benzoyl]carbamothioylamino]benzoate has a molecular weight of 388.45 g/mol, XLogP of 2.63, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-(2-methoxyethoxy)benzoyl]carbamothioylamino]benzoate is sourced from PubChem (CID 17353758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).