ethyl 4-[[[4-(dimethylamino)phenyl]methyl-(3-morpholin-4-ylpropyl)carbamothioyl]amino]benzoate

C26H36N4O3S — CID 4154052

IUPACethyl 4-[[[4-(dimethylamino)phenyl]methyl-(3-morpholin-4-ylpropyl)carbamothioyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=S)N(CCCN2CCOCC2)Cc2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C26H36N4O3S/c1-4-33-25(31)22-8-10-23(11-9-22)27-26(34)30(15-5-14-29-16-18-32-19-17-29)20-21-6-12-24(13-7-21)28(2)3/h6-13H,4-5,14-20H2,1-3H3,(H,27,34)
InChIKeyPESQVFQIUHJYOR-UHFFFAOYSA-N
MW484.67 g/mol
LogP3.85
Rot. Bonds10

About ethyl 4-[[[4-(dimethylamino)phenyl]methyl-(3-morpholin-4-ylpropyl)carbamothioyl]amino]benzoate

ethyl 4-[[[4-(dimethylamino)phenyl]methyl-(3-morpholin-4-ylpropyl)carbamothioyl]amino]benzoate (PubChem CID 4154052) has the molecular formula C26H36N4O3S and a molecular weight of 484.67 g/mol. Its IUPAC name is ethyl 4-[[[4-(dimethylamino)phenyl]methyl-(3-morpholin-4-ylpropyl)carbamothioyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[[4-(dimethylamino)phenyl]methyl-(3-morpholin-4-ylpropyl)carbamothioyl]amino]benzoate
PubChem CID4154052
Molecular FormulaC26H36N4O3S
Molecular Weight484.67 g/mol
Exact Mass484.25
IUPAC Nameethyl 4-[[[4-(dimethylamino)phenyl]methyl-(3-morpholin-4-ylpropyl)carbamothioyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=S)N(CCCN2CCOCC2)Cc2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C26H36N4O3S/c1-4-33-25(31)22-8-10-23(11-9-22)27-26(34)30(15-5-14-29-16-18-32-19-17-29)20-21-6-12-24(13-7-21)28(2)3/h6-13H,4-5,14-20H2,1-3H3,(H,27,34)
InChIKeyPESQVFQIUHJYOR-UHFFFAOYSA-N
XLogP3.85
TPSA57.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.67
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze ethyl 4-[[[4-(dimethylamino)phenyl]methyl-(3-morpholin-4-ylpropyl)carbamothioyl]amino]benzoate with MolForge

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Related Compounds

3-(4-ethylphenyl)-1-[(4-ethylphenyl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea
CID 3526312
ethyl 4-[[3-morpholin-4-ylpropyl(pyridin-2-ylmethyl)carbamothioyl]amino]benzoate
CID 4097864
3-(4-ethoxyphenyl)-1-[(4-methylphenyl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea
CID 4691840
N-[[4-(dimethylamino)phenyl]methyl]-N-(3-morpholin-4-ylpropyl)hexanamide
CID 42701623
methyl 4-[[(2-chlorophenyl)methyl-(3-morpholin-4-ylpropyl)carbamothioyl]amino]benzoate
CID 44668843
3-(2-chloro-4-methylphenyl)-1-[[4-(dimethylamino)phenyl]methyl]-1-(3-morpholin-4-ylpropyl)thiourea
CID 4088328
3-(4-ethylphenyl)-1-(3-morpholin-4-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea
CID 8628567
ethyl 4-[[3-morpholin-4-ylpropyl-[(3-phenylmethoxyphenyl)methyl]carbamoyl]amino]benzoate
CID 42705029
1-[[4-(dimethylamino)phenyl]methyl]-3-(2-methylphenyl)-1-(3-morpholin-4-ylpropyl)urea
CID 42701638
ethyl 4-[[(3-methoxy-4-phenylmethoxyphenyl)methyl-(3-morpholin-4-ylpropyl)carbamoyl]amino]benzoate
CID 42708428
1-[[4-(dimethylamino)phenyl]methyl]-3-[2,6-di(propan-2-yl)phenyl]-1-(3-morpholin-4-ylpropyl)urea
CID 42701635
1-[(4-fluorophenyl)methyl]-3-(3-methylphenyl)-1-(3-morpholin-4-ylpropyl)thiourea
CID 4601271

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[[4-(dimethylamino)phenyl]methyl-(3-morpholin-4-ylpropyl)carbamothioyl]amino]benzoate?
The IUPAC name of ethyl 4-[[[4-(dimethylamino)phenyl]methyl-(3-morpholin-4-ylpropyl)carbamothioyl]amino]benzoate (CID 4154052) is ethyl 4-[[[4-(dimethylamino)phenyl]methyl-(3-morpholin-4-ylpropyl)carbamothioyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[[4-(dimethylamino)phenyl]methyl-(3-morpholin-4-ylpropyl)carbamothioyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[[4-(dimethylamino)phenyl]methyl-(3-morpholin-4-ylpropyl)carbamothioyl]amino]benzoate is CCOC(=O)c1ccc(NC(=S)N(CCCN2CCOCC2)Cc2ccc(N(C)C)cc2)cc1.
What is the InChIKey of ethyl 4-[[[4-(dimethylamino)phenyl]methyl-(3-morpholin-4-ylpropyl)carbamothioyl]amino]benzoate?
The InChIKey is PESQVFQIUHJYOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N4O3S/c1-4-33-25(31)22-8-10-23(11-9-22)27-26(34)30(15-5-14-29-16-18-32-19-17-29)20-21-6-12-24(13-7-21)28(2)3/h6-13H,4-5,14-20H2,1-3H3,(H,27,34).
What are the key properties of ethyl 4-[[[4-(dimethylamino)phenyl]methyl-(3-morpholin-4-ylpropyl)carbamothioyl]amino]benzoate?
ethyl 4-[[[4-(dimethylamino)phenyl]methyl-(3-morpholin-4-ylpropyl)carbamothioyl]amino]benzoate has a molecular weight of 484.67 g/mol, XLogP of 3.85, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[[4-(dimethylamino)phenyl]methyl-(3-morpholin-4-ylpropyl)carbamothioyl]amino]benzoate is sourced from PubChem (CID 4154052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).