methyl 4-oxo-4-[[4-(2-phenylethoxy)phenyl]carbamothioylamino]butanoate

C20H22N2O4S — CID 17067112

IUPACmethyl 4-oxo-4-[[4-(2-phenylethoxy)phenyl]carbamothioylamino]butanoate
SMILESCOC(=O)CCC(=O)NC(=S)Nc1ccc(OCCc2ccccc2)cc1
InChIInChI=1S/C20H22N2O4S/c1-25-19(24)12-11-18(23)22-20(27)21-16-7-9-17(10-8-16)26-14-13-15-5-3-2-4-6-15/h2-10H,11-14H2,1H3,(H2,21,22,23,27)
InChIKeyNWBORIXDNJYJCW-UHFFFAOYSA-N
MW386.47 g/mol
LogP3.07
Rot. Bonds8

About methyl 4-oxo-4-[[4-(2-phenylethoxy)phenyl]carbamothioylamino]butanoate

methyl 4-oxo-4-[[4-(2-phenylethoxy)phenyl]carbamothioylamino]butanoate (PubChem CID 17067112) has the molecular formula C20H22N2O4S and a molecular weight of 386.47 g/mol. Its IUPAC name is methyl 4-oxo-4-[[4-(2-phenylethoxy)phenyl]carbamothioylamino]butanoate.

Molecular Properties

Compound Namemethyl 4-oxo-4-[[4-(2-phenylethoxy)phenyl]carbamothioylamino]butanoate
PubChem CID17067112
Molecular FormulaC20H22N2O4S
Molecular Weight386.47 g/mol
Exact Mass386.13
IUPAC Namemethyl 4-oxo-4-[[4-(2-phenylethoxy)phenyl]carbamothioylamino]butanoate
SMILESCOC(=O)CCC(=O)NC(=S)Nc1ccc(OCCc2ccccc2)cc1
InChIInChI=1S/C20H22N2O4S/c1-25-19(24)12-11-18(23)22-20(27)21-16-7-9-17(10-8-16)26-14-13-15-5-3-2-4-6-15/h2-10H,11-14H2,1H3,(H2,21,22,23,27)
InChIKeyNWBORIXDNJYJCW-UHFFFAOYSA-N
XLogP3.07
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-oxo-4-[[4-(3-phenylpropoxy)phenyl]carbamothioylamino]butanoate
CID 17130313
2-methoxyethyl 4-oxo-4-[[4-(2-phenylethoxy)phenyl]carbamothioylamino]butanoate
CID 17067153
3-phenyl-N-[[4-(2-phenylethoxy)phenyl]carbamothioyl]propanamide
CID 17067068
N-[[4-(2-phenoxyethoxy)phenyl]carbamothioyl]-3-phenylpropanamide
CID 4958273
N-[[4-(3-phenylpropoxy)phenyl]carbamothioyl]octanamide
CID 17130350
1-phenyl-3-[4-(2-phenylethoxy)phenyl]thiourea
CID 17066893
N-[(4-acetamidophenyl)carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 4956797
3-phenylpropyl 4-oxo-4-[[4-(propanoylamino)phenyl]carbamothioylamino]butanoate
CID 17205212
2-phenylethyl 4-oxo-4-[(4-sulfamoylphenyl)carbamothioylamino]butanoate
CID 4947177
N-(phenylcarbamothioyl)-4-(2-phenylethoxy)benzamide
CID 4956814
3-phenylpropyl 4-[[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]carbamothioylamino]-4-oxobutanoate
CID 4934759
3-phenyl-N-[4-(2-phenylethoxy)phenyl]propanamide
CID 17066904

Frequently Asked Questions

What is the IUPAC name of methyl 4-oxo-4-[[4-(2-phenylethoxy)phenyl]carbamothioylamino]butanoate?
The IUPAC name of methyl 4-oxo-4-[[4-(2-phenylethoxy)phenyl]carbamothioylamino]butanoate (CID 17067112) is methyl 4-oxo-4-[[4-(2-phenylethoxy)phenyl]carbamothioylamino]butanoate.
What is the SMILES notation for methyl 4-oxo-4-[[4-(2-phenylethoxy)phenyl]carbamothioylamino]butanoate?
The canonical SMILES for methyl 4-oxo-4-[[4-(2-phenylethoxy)phenyl]carbamothioylamino]butanoate is COC(=O)CCC(=O)NC(=S)Nc1ccc(OCCc2ccccc2)cc1.
What is the InChIKey of methyl 4-oxo-4-[[4-(2-phenylethoxy)phenyl]carbamothioylamino]butanoate?
The InChIKey is NWBORIXDNJYJCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4S/c1-25-19(24)12-11-18(23)22-20(27)21-16-7-9-17(10-8-16)26-14-13-15-5-3-2-4-6-15/h2-10H,11-14H2,1H3,(H2,21,22,23,27).
What are the key properties of methyl 4-oxo-4-[[4-(2-phenylethoxy)phenyl]carbamothioylamino]butanoate?
methyl 4-oxo-4-[[4-(2-phenylethoxy)phenyl]carbamothioylamino]butanoate has a molecular weight of 386.47 g/mol, XLogP of 3.07, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-oxo-4-[[4-(2-phenylethoxy)phenyl]carbamothioylamino]butanoate is sourced from PubChem (CID 17067112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).