methyl 4-[[(2-chlorophenyl)methyl-(3-morpholin-4-ylpropyl)carbamothioyl]amino]benzoate

C23H28ClN3O3S — CID 44668843

IUPACmethyl 4-[[(2-chlorophenyl)methyl-(3-morpholin-4-ylpropyl)carbamothioyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=S)N(CCCN2CCOCC2)Cc2ccccc2Cl)cc1
InChIInChI=1S/C23H28ClN3O3S/c1-29-22(28)18-7-9-20(10-8-18)25-23(31)27(17-19-5-2-3-6-21(19)24)12-4-11-26-13-15-30-16-14-26/h2-3,5-10H,4,11-17H2,1H3,(H,25,31)
InChIKeyRYLHAQXTKBZENQ-UHFFFAOYSA-N
MW462.02 g/mol
LogP4.05
Rot. Bonds8

About methyl 4-[[(2-chlorophenyl)methyl-(3-morpholin-4-ylpropyl)carbamothioyl]amino]benzoate

methyl 4-[[(2-chlorophenyl)methyl-(3-morpholin-4-ylpropyl)carbamothioyl]amino]benzoate (PubChem CID 44668843) has the molecular formula C23H28ClN3O3S and a molecular weight of 462.02 g/mol. Its IUPAC name is methyl 4-[[(2-chlorophenyl)methyl-(3-morpholin-4-ylpropyl)carbamothioyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(2-chlorophenyl)methyl-(3-morpholin-4-ylpropyl)carbamothioyl]amino]benzoate
PubChem CID44668843
Molecular FormulaC23H28ClN3O3S
Molecular Weight462.02 g/mol
Exact Mass461.15
IUPAC Namemethyl 4-[[(2-chlorophenyl)methyl-(3-morpholin-4-ylpropyl)carbamothioyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=S)N(CCCN2CCOCC2)Cc2ccccc2Cl)cc1
InChIInChI=1S/C23H28ClN3O3S/c1-29-22(28)18-7-9-20(10-8-18)25-23(31)27(17-19-5-2-3-6-21(19)24)12-4-11-26-13-15-30-16-14-26/h2-3,5-10H,4,11-17H2,1H3,(H,25,31)
InChIKeyRYLHAQXTKBZENQ-UHFFFAOYSA-N
XLogP4.05
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.02
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[[3-morpholin-4-ylpropyl(pyridin-2-ylmethyl)carbamothioyl]amino]benzoate
CID 4097864
3-(4-chloro-3-methylphenyl)-1-[(2-ethoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea
CID 4087831
N-[(2-chlorophenyl)methyl]-N-(3-morpholin-4-ylpropyl)cyclopentanecarboxamide
CID 42701433
ethyl 4-[[[4-(dimethylamino)phenyl]methyl-(3-morpholin-4-ylpropyl)carbamothioyl]amino]benzoate
CID 4154052
3-(4-ethylphenyl)-1-[(4-ethylphenyl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea
CID 3526312
3-(4-chloro-3-methylphenyl)-1-(3-morpholin-4-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea
CID 4144896
3-(4-chloro-3-methoxyphenyl)-1-[(2-fluorophenyl)methyl]-1-(2-morpholin-4-ylethyl)thiourea
CID 4099431
3-(3-chloro-4-methylphenyl)-1-[(3-methoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea
CID 4137462
3-(4-chlorophenyl)-1-[(5-methylfuran-2-yl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea
CID 4674648
3-(4-ethylphenyl)-1-(3-morpholin-4-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea
CID 8628567
1-[(3-chlorophenyl)methyl]-3-(3,4-dichlorophenyl)-1-(3-morpholin-4-ylpropyl)thiourea
CID 3628977
3-(3-chloro-4-fluorophenyl)-1-[(4-chlorophenyl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea
CID 17370476

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(2-chlorophenyl)methyl-(3-morpholin-4-ylpropyl)carbamothioyl]amino]benzoate?
The IUPAC name of methyl 4-[[(2-chlorophenyl)methyl-(3-morpholin-4-ylpropyl)carbamothioyl]amino]benzoate (CID 44668843) is methyl 4-[[(2-chlorophenyl)methyl-(3-morpholin-4-ylpropyl)carbamothioyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[(2-chlorophenyl)methyl-(3-morpholin-4-ylpropyl)carbamothioyl]amino]benzoate?
The canonical SMILES for methyl 4-[[(2-chlorophenyl)methyl-(3-morpholin-4-ylpropyl)carbamothioyl]amino]benzoate is COC(=O)c1ccc(NC(=S)N(CCCN2CCOCC2)Cc2ccccc2Cl)cc1.
What is the InChIKey of methyl 4-[[(2-chlorophenyl)methyl-(3-morpholin-4-ylpropyl)carbamothioyl]amino]benzoate?
The InChIKey is RYLHAQXTKBZENQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN3O3S/c1-29-22(28)18-7-9-20(10-8-18)25-23(31)27(17-19-5-2-3-6-21(19)24)12-4-11-26-13-15-30-16-14-26/h2-3,5-10H,4,11-17H2,1H3,(H,25,31).
What are the key properties of methyl 4-[[(2-chlorophenyl)methyl-(3-morpholin-4-ylpropyl)carbamothioyl]amino]benzoate?
methyl 4-[[(2-chlorophenyl)methyl-(3-morpholin-4-ylpropyl)carbamothioyl]amino]benzoate has a molecular weight of 462.02 g/mol, XLogP of 4.05, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(2-chlorophenyl)methyl-(3-morpholin-4-ylpropyl)carbamothioyl]amino]benzoate is sourced from PubChem (CID 44668843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).