ethyl 4-[[4-phenoxy-2,6-di(propan-2-yl)phenyl]carbamothioylamino]butanoate

C25H34N2O3S — CID 178072113

IUPACethyl 4-[[4-phenoxy-2,6-di(propan-2-yl)phenyl]carbamothioylamino]butanoate
SMILESCCOC(=O)CCCNC(=S)Nc1c(C(C)C)cc(Oc2ccccc2)cc1C(C)C
InChIInChI=1S/C25H34N2O3S/c1-6-29-23(28)13-10-14-26-25(31)27-24-21(17(2)3)15-20(16-22(24)18(4)5)30-19-11-8-7-9-12-19/h7-9,11-12,15-18H,6,10,13-14H2,1-5H3,(H2,26,27,31)
InChIKeyIDENMBCQLKZCCG-UHFFFAOYSA-N
MW442.63 g/mol
LogP6.36
Rot. Bonds10

About ethyl 4-[[4-phenoxy-2,6-di(propan-2-yl)phenyl]carbamothioylamino]butanoate

ethyl 4-[[4-phenoxy-2,6-di(propan-2-yl)phenyl]carbamothioylamino]butanoate (PubChem CID 178072113) has the molecular formula C25H34N2O3S and a molecular weight of 442.63 g/mol. Its IUPAC name is ethyl 4-[[4-phenoxy-2,6-di(propan-2-yl)phenyl]carbamothioylamino]butanoate.

Molecular Properties

Compound Nameethyl 4-[[4-phenoxy-2,6-di(propan-2-yl)phenyl]carbamothioylamino]butanoate
PubChem CID178072113
Molecular FormulaC25H34N2O3S
Molecular Weight442.63 g/mol
Exact Mass442.23
IUPAC Nameethyl 4-[[4-phenoxy-2,6-di(propan-2-yl)phenyl]carbamothioylamino]butanoate
SMILESCCOC(=O)CCCNC(=S)Nc1c(C(C)C)cc(Oc2ccccc2)cc1C(C)C
InChIInChI=1S/C25H34N2O3S/c1-6-29-23(28)13-10-14-26-25(31)27-24-21(17(2)3)15-20(16-22(24)18(4)5)30-19-11-8-7-9-12-19/h7-9,11-12,15-18H,6,10,13-14H2,1-5H3,(H2,26,27,31)
InChIKeyIDENMBCQLKZCCG-UHFFFAOYSA-N
XLogP6.36
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.63
LogP ≤ 56.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 4-[[4-phenoxy-2,6-di(propan-2-yl)phenyl]carbamothioylamino]butanoate with MolForge

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Related Compounds

ethyl 4-[[(2S)-2-amino-3-phenylpropanoyl]amino]butanoate;hydrochloride
CID 119290928
ethyl N-[4-phenoxy-2,6-di(propan-2-yl)phenyl]-N-(propan-2-ylcarbamothioyl)carbamate
CID 22157128
ethyl 5-(4-phenoxyphenyl)pentanoate
CID 10494313
ethyl 4-[(4-bromo-3-methylphenyl)carbamothioylamino]butanoate
CID 3684881
ethyl 4-(3-phenoxypropanoylamino)butanoate
CID 60637552
ethyl 4-[(4-phenylphenyl)carbamoylamino]butanoate
CID 3344423
ethyl 4-oxo-4-[(4-phenoxyphenyl)carbamothioylamino]butanoate
CID 3270302
ethyl 4-[[1-(phenylsulfanylmethyl)pyrazol-4-yl]carbamothioylamino]butanoate
CID 4202455
ethyl 4-[(3,4-dichlorophenyl)methylcarbamothioylamino]butanoate
CID 3282631
ethyl 4-[(6-phenoxypyridine-3-carbonyl)amino]butanoate
CID 87002133
ethyl 6-[(2-phenylacetyl)amino]hexanoate
CID 46844441
4-phenoxy-2,6-di(propan-2-yl)benzamide
CID 174677959

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-phenoxy-2,6-di(propan-2-yl)phenyl]carbamothioylamino]butanoate?
The IUPAC name of ethyl 4-[[4-phenoxy-2,6-di(propan-2-yl)phenyl]carbamothioylamino]butanoate (CID 178072113) is ethyl 4-[[4-phenoxy-2,6-di(propan-2-yl)phenyl]carbamothioylamino]butanoate.
What is the SMILES notation for ethyl 4-[[4-phenoxy-2,6-di(propan-2-yl)phenyl]carbamothioylamino]butanoate?
The canonical SMILES for ethyl 4-[[4-phenoxy-2,6-di(propan-2-yl)phenyl]carbamothioylamino]butanoate is CCOC(=O)CCCNC(=S)Nc1c(C(C)C)cc(Oc2ccccc2)cc1C(C)C.
What is the InChIKey of ethyl 4-[[4-phenoxy-2,6-di(propan-2-yl)phenyl]carbamothioylamino]butanoate?
The InChIKey is IDENMBCQLKZCCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O3S/c1-6-29-23(28)13-10-14-26-25(31)27-24-21(17(2)3)15-20(16-22(24)18(4)5)30-19-11-8-7-9-12-19/h7-9,11-12,15-18H,6,10,13-14H2,1-5H3,(H2,26,27,31).
What are the key properties of ethyl 4-[[4-phenoxy-2,6-di(propan-2-yl)phenyl]carbamothioylamino]butanoate?
ethyl 4-[[4-phenoxy-2,6-di(propan-2-yl)phenyl]carbamothioylamino]butanoate has a molecular weight of 442.63 g/mol, XLogP of 6.36, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-phenoxy-2,6-di(propan-2-yl)phenyl]carbamothioylamino]butanoate is sourced from PubChem (CID 178072113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).