ethyl 4-[[3-morpholin-4-ylpropyl(pyridin-2-ylmethyl)carbamothioyl]amino]benzoate

C23H30N4O3S — CID 4097864

IUPACethyl 4-[[3-morpholin-4-ylpropyl(pyridin-2-ylmethyl)carbamothioyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=S)N(CCCN2CCOCC2)Cc2ccccn2)cc1
InChIInChI=1S/C23H30N4O3S/c1-2-30-22(28)19-7-9-20(10-8-19)25-23(31)27(18-21-6-3-4-11-24-21)13-5-12-26-14-16-29-17-15-26/h3-4,6-11H,2,5,12-18H2,1H3,(H,25,31)
InChIKeyXTTYLAYLZLNILA-UHFFFAOYSA-N
MW442.59 g/mol
LogP3.18
Rot. Bonds9

About ethyl 4-[[3-morpholin-4-ylpropyl(pyridin-2-ylmethyl)carbamothioyl]amino]benzoate

ethyl 4-[[3-morpholin-4-ylpropyl(pyridin-2-ylmethyl)carbamothioyl]amino]benzoate (PubChem CID 4097864) has the molecular formula C23H30N4O3S and a molecular weight of 442.59 g/mol. Its IUPAC name is ethyl 4-[[3-morpholin-4-ylpropyl(pyridin-2-ylmethyl)carbamothioyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[3-morpholin-4-ylpropyl(pyridin-2-ylmethyl)carbamothioyl]amino]benzoate
PubChem CID4097864
Molecular FormulaC23H30N4O3S
Molecular Weight442.59 g/mol
Exact Mass442.20
IUPAC Nameethyl 4-[[3-morpholin-4-ylpropyl(pyridin-2-ylmethyl)carbamothioyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=S)N(CCCN2CCOCC2)Cc2ccccn2)cc1
InChIInChI=1S/C23H30N4O3S/c1-2-30-22(28)19-7-9-20(10-8-19)25-23(31)27(18-21-6-3-4-11-24-21)13-5-12-26-14-16-29-17-15-26/h3-4,6-11H,2,5,12-18H2,1H3,(H,25,31)
InChIKeyXTTYLAYLZLNILA-UHFFFAOYSA-N
XLogP3.18
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.59
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 4-[[3-morpholin-4-ylpropyl(pyridin-2-ylmethyl)carbamothioyl]amino]benzoate with MolForge

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Related Compounds

ethyl 4-[[[4-(dimethylamino)phenyl]methyl-(3-morpholin-4-ylpropyl)carbamothioyl]amino]benzoate
CID 4154052
3-(2-ethylphenyl)-1-(3-morpholin-4-ylpropyl)-1-(pyridin-2-ylmethyl)thiourea
CID 6621129
methyl 4-[[(2-chlorophenyl)methyl-(3-morpholin-4-ylpropyl)carbamothioyl]amino]benzoate
CID 44668843
ethyl 4-[[3-morpholin-4-ylpropyl-[(3-phenylmethoxyphenyl)methyl]carbamoyl]amino]benzoate
CID 42705029
3-cyclooctyl-1-(3-morpholin-4-ylpropyl)-1-(pyridin-2-ylmethyl)thiourea
CID 17065733
3-(4-ethylphenyl)-1-[(4-ethylphenyl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea
CID 3526312
3-[(4-methoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)-1-(pyridin-2-ylmethyl)thiourea
CID 5052134
3-(4-ethoxyphenyl)-1-[(4-methylphenyl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea
CID 4691840
ethyl 4-[[(3-methoxy-4-phenylmethoxyphenyl)methyl-(3-morpholin-4-ylpropyl)carbamoyl]amino]benzoate
CID 42708428
3-(4-chloro-3-methylphenyl)-1-[(2-ethoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea
CID 4087831
3-(4-ethylphenyl)-1-(3-morpholin-4-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea
CID 8628567
1-benzyl-1-(3-morpholin-4-ylpropyl)-3-pyridin-3-ylthiourea
CID 17370493

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[3-morpholin-4-ylpropyl(pyridin-2-ylmethyl)carbamothioyl]amino]benzoate?
The IUPAC name of ethyl 4-[[3-morpholin-4-ylpropyl(pyridin-2-ylmethyl)carbamothioyl]amino]benzoate (CID 4097864) is ethyl 4-[[3-morpholin-4-ylpropyl(pyridin-2-ylmethyl)carbamothioyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[3-morpholin-4-ylpropyl(pyridin-2-ylmethyl)carbamothioyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[3-morpholin-4-ylpropyl(pyridin-2-ylmethyl)carbamothioyl]amino]benzoate is CCOC(=O)c1ccc(NC(=S)N(CCCN2CCOCC2)Cc2ccccn2)cc1.
What is the InChIKey of ethyl 4-[[3-morpholin-4-ylpropyl(pyridin-2-ylmethyl)carbamothioyl]amino]benzoate?
The InChIKey is XTTYLAYLZLNILA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O3S/c1-2-30-22(28)19-7-9-20(10-8-19)25-23(31)27(18-21-6-3-4-11-24-21)13-5-12-26-14-16-29-17-15-26/h3-4,6-11H,2,5,12-18H2,1H3,(H,25,31).
What are the key properties of ethyl 4-[[3-morpholin-4-ylpropyl(pyridin-2-ylmethyl)carbamothioyl]amino]benzoate?
ethyl 4-[[3-morpholin-4-ylpropyl(pyridin-2-ylmethyl)carbamothioyl]amino]benzoate has a molecular weight of 442.59 g/mol, XLogP of 3.18, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[3-morpholin-4-ylpropyl(pyridin-2-ylmethyl)carbamothioyl]amino]benzoate is sourced from PubChem (CID 4097864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).