ethyl 4-oxo-4-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioylamino]butanoate

C18H24N2O5S — CID 4958052

IUPACethyl 4-oxo-4-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioylamino]butanoate
SMILESCCOC(=O)CCC(=O)NC(=S)Nc1ccc(OCC2CCCO2)cc1
InChIInChI=1S/C18H24N2O5S/c1-2-23-17(22)10-9-16(21)20-18(26)19-13-5-7-14(8-6-13)25-12-15-4-3-11-24-15/h5-8,15H,2-4,9-12H2,1H3,(H2,19,20,21,26)
InChIKeyNZLOFZSSZVDICQ-UHFFFAOYSA-N
MW380.47 g/mol
LogP2.40
Rot. Bonds8

About ethyl 4-oxo-4-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioylamino]butanoate

ethyl 4-oxo-4-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioylamino]butanoate (PubChem CID 4958052) has the molecular formula C18H24N2O5S and a molecular weight of 380.47 g/mol. Its IUPAC name is ethyl 4-oxo-4-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioylamino]butanoate.

Molecular Properties

Compound Nameethyl 4-oxo-4-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioylamino]butanoate
PubChem CID4958052
Molecular FormulaC18H24N2O5S
Molecular Weight380.47 g/mol
Exact Mass380.14
IUPAC Nameethyl 4-oxo-4-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioylamino]butanoate
SMILESCCOC(=O)CCC(=O)NC(=S)Nc1ccc(OCC2CCCO2)cc1
InChIInChI=1S/C18H24N2O5S/c1-2-23-17(22)10-9-16(21)20-18(26)19-13-5-7-14(8-6-13)25-12-15-4-3-11-24-15/h5-8,15H,2-4,9-12H2,1H3,(H2,19,20,21,26)
InChIKeyNZLOFZSSZVDICQ-UHFFFAOYSA-N
XLogP2.40
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 4-oxo-4-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioylamino]butanoate with MolForge

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Related Compounds

N-[[4-[[(2R)-oxolan-2-yl]methoxy]phenyl]carbamothioyl]pentanamide
CID 8543982
N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]hexanamide
CID 4958081
3-cyclohexyl-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]propanamide
CID 4958065
2-methoxyethyl 4-oxo-4-[4-(oxolan-2-ylmethoxy)anilino]butanoate
CID 17339145
methyl 4-oxo-4-[[3-(oxolan-2-ylmethoxy)phenyl]carbamothioylamino]butanoate
CID 17142000
2,2-dimethyl-N-[[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]carbamothioyl]propanamide
CID 8544018
N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]cyclopropanecarboxamide
CID 4958027
3-(4-methylphenyl)-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]prop-2-enamide
CID 4958040
methyl 4-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioylcarbamoyl]benzoate
CID 17178607
2-ethoxy-N-[[4-[[(2R)-oxolan-2-yl]methoxy]phenyl]carbamothioyl]benzamide
CID 8544151
propyl 4-oxo-4-[[4-(oxolan-2-ylmethylcarbamoyl)phenyl]carbamothioylamino]butanoate
CID 17205975
4-amino-N-[4-(oxolan-2-ylmethoxy)phenyl]pentanamide
CID 120559985

Frequently Asked Questions

What is the IUPAC name of ethyl 4-oxo-4-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioylamino]butanoate?
The IUPAC name of ethyl 4-oxo-4-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioylamino]butanoate (CID 4958052) is ethyl 4-oxo-4-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioylamino]butanoate.
What is the SMILES notation for ethyl 4-oxo-4-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioylamino]butanoate?
The canonical SMILES for ethyl 4-oxo-4-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioylamino]butanoate is CCOC(=O)CCC(=O)NC(=S)Nc1ccc(OCC2CCCO2)cc1.
What is the InChIKey of ethyl 4-oxo-4-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioylamino]butanoate?
The InChIKey is NZLOFZSSZVDICQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O5S/c1-2-23-17(22)10-9-16(21)20-18(26)19-13-5-7-14(8-6-13)25-12-15-4-3-11-24-15/h5-8,15H,2-4,9-12H2,1H3,(H2,19,20,21,26).
What are the key properties of ethyl 4-oxo-4-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioylamino]butanoate?
ethyl 4-oxo-4-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioylamino]butanoate has a molecular weight of 380.47 g/mol, XLogP of 2.40, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-oxo-4-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioylamino]butanoate is sourced from PubChem (CID 4958052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).