propyl 4-[[[2-(2-methylphenoxy)acetyl]amino]carbamothioylamino]-4-oxobutanoate

C17H23N3O5S — CID 4933696

IUPACpropyl 4-[[[2-(2-methylphenoxy)acetyl]amino]carbamothioylamino]-4-oxobutanoate
SMILESCCCOC(=O)CCC(=O)NC(=S)NNC(=O)COc1ccccc1C
InChIInChI=1S/C17H23N3O5S/c1-3-10-24-16(23)9-8-14(21)18-17(26)20-19-15(22)11-25-13-7-5-4-6-12(13)2/h4-7H,3,8-11H2,1-2H3,(H,19,22)(H2,18,20,21,26)
InChIKeyXSOYLMPUBIQRSK-UHFFFAOYSA-N
MW381.45 g/mol
LogP1.13
Rot. Bonds8

About propyl 4-[[[2-(2-methylphenoxy)acetyl]amino]carbamothioylamino]-4-oxobutanoate

propyl 4-[[[2-(2-methylphenoxy)acetyl]amino]carbamothioylamino]-4-oxobutanoate (PubChem CID 4933696) has the molecular formula C17H23N3O5S and a molecular weight of 381.45 g/mol. Its IUPAC name is propyl 4-[[[2-(2-methylphenoxy)acetyl]amino]carbamothioylamino]-4-oxobutanoate.

Molecular Properties

Compound Namepropyl 4-[[[2-(2-methylphenoxy)acetyl]amino]carbamothioylamino]-4-oxobutanoate
PubChem CID4933696
Molecular FormulaC17H23N3O5S
Molecular Weight381.45 g/mol
Exact Mass381.14
IUPAC Namepropyl 4-[[[2-(2-methylphenoxy)acetyl]amino]carbamothioylamino]-4-oxobutanoate
SMILESCCCOC(=O)CCC(=O)NC(=S)NNC(=O)COc1ccccc1C
InChIInChI=1S/C17H23N3O5S/c1-3-10-24-16(23)9-8-14(21)18-17(26)20-19-15(22)11-25-13-7-5-4-6-12(13)2/h4-7H,3,8-11H2,1-2H3,(H,19,22)(H2,18,20,21,26)
InChIKeyXSOYLMPUBIQRSK-UHFFFAOYSA-N
XLogP1.13
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.45
LogP ≤ 51.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-phenylpropyl 5-[[[2-(2-methylphenoxy)acetyl]amino]carbamothioylamino]-5-oxopentanoate
CID 4923542
propyl 4-[[[2-(2-bromo-4-methylphenoxy)acetyl]amino]carbamothioylamino]-4-oxobutanoate
CID 4933738
methyl 4-[[[2-(2,3-dimethylphenoxy)acetyl]amino]carbamothioylamino]-4-oxobutanoate
CID 17344028
propyl 4-[[(2-naphthalen-2-yloxyacetyl)amino]carbamothioylamino]-4-oxobutanoate
CID 4933687
propyl 4-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioylamino]-4-oxobutanoate
CID 4933739
propyl 4-[[(4-anilino-4-oxobutanoyl)amino]carbamothioylamino]-4-oxobutanoate
CID 4933695
2-(2-methoxyphenoxy)-N-[[[2-(2-methylphenoxy)acetyl]amino]carbamothioyl]acetamide
CID 4506420
2-butoxy-N-[[[2-(2-methylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 4941756
3-phenylpropyl 4-[2-[2-(2-methylphenoxy)acetyl]hydrazinyl]-4-oxobutanoate
CID 4934480
propyl 4-[2-oxo-2-[2-[[4-oxo-4-(2-phenylethoxy)butanoyl]carbamothioyl]hydrazinyl]ethoxy]benzoate
CID 4928162
3-cyclohexyl-N-[[[2-(2-methylphenoxy)acetyl]amino]carbamothioyl]propanamide
CID 4934778
3-bromo-N-[[[2-(2-methylphenoxy)acetyl]amino]carbamothioyl]-4-propoxybenzamide
CID 17343172

Frequently Asked Questions

What is the IUPAC name of propyl 4-[[[2-(2-methylphenoxy)acetyl]amino]carbamothioylamino]-4-oxobutanoate?
The IUPAC name of propyl 4-[[[2-(2-methylphenoxy)acetyl]amino]carbamothioylamino]-4-oxobutanoate (CID 4933696) is propyl 4-[[[2-(2-methylphenoxy)acetyl]amino]carbamothioylamino]-4-oxobutanoate.
What is the SMILES notation for propyl 4-[[[2-(2-methylphenoxy)acetyl]amino]carbamothioylamino]-4-oxobutanoate?
The canonical SMILES for propyl 4-[[[2-(2-methylphenoxy)acetyl]amino]carbamothioylamino]-4-oxobutanoate is CCCOC(=O)CCC(=O)NC(=S)NNC(=O)COc1ccccc1C.
What is the InChIKey of propyl 4-[[[2-(2-methylphenoxy)acetyl]amino]carbamothioylamino]-4-oxobutanoate?
The InChIKey is XSOYLMPUBIQRSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O5S/c1-3-10-24-16(23)9-8-14(21)18-17(26)20-19-15(22)11-25-13-7-5-4-6-12(13)2/h4-7H,3,8-11H2,1-2H3,(H,19,22)(H2,18,20,21,26).
What are the key properties of propyl 4-[[[2-(2-methylphenoxy)acetyl]amino]carbamothioylamino]-4-oxobutanoate?
propyl 4-[[[2-(2-methylphenoxy)acetyl]amino]carbamothioylamino]-4-oxobutanoate has a molecular weight of 381.45 g/mol, XLogP of 1.13, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-[[[2-(2-methylphenoxy)acetyl]amino]carbamothioylamino]-4-oxobutanoate is sourced from PubChem (CID 4933696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).