ethyl 2-chloro-4-[[(1R)-1-(4-morpholin-4-ylphenyl)ethyl]carbamothioylamino]benzoate

C22H26ClN3O3S — CID 100764247

IUPACethyl 2-chloro-4-[[(1R)-1-(4-morpholin-4-ylphenyl)ethyl]carbamothioylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=S)N[C@H](C)c2ccc(N3CCOCC3)cc2)cc1Cl
InChIInChI=1S/C22H26ClN3O3S/c1-3-29-21(27)19-9-6-17(14-20(19)23)25-22(30)24-15(2)16-4-7-18(8-5-16)26-10-12-28-13-11-26/h4-9,14-15H,3,10-13H2,1-2H3,(H2,24,25,30)/t15-/m1/s1
InChIKeyZLSLPVFBMXRIQL-OAHLLOKOSA-N
MW447.99 g/mol
LogP4.40
Rot. Bonds6

About ethyl 2-chloro-4-[[(1R)-1-(4-morpholin-4-ylphenyl)ethyl]carbamothioylamino]benzoate

ethyl 2-chloro-4-[[(1R)-1-(4-morpholin-4-ylphenyl)ethyl]carbamothioylamino]benzoate (PubChem CID 100764247) has the molecular formula C22H26ClN3O3S and a molecular weight of 447.99 g/mol. Its IUPAC name is ethyl 2-chloro-4-[[(1R)-1-(4-morpholin-4-ylphenyl)ethyl]carbamothioylamino]benzoate.

Molecular Properties

Compound Nameethyl 2-chloro-4-[[(1R)-1-(4-morpholin-4-ylphenyl)ethyl]carbamothioylamino]benzoate
PubChem CID100764247
Molecular FormulaC22H26ClN3O3S
Molecular Weight447.99 g/mol
Exact Mass447.14
IUPAC Nameethyl 2-chloro-4-[[(1R)-1-(4-morpholin-4-ylphenyl)ethyl]carbamothioylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=S)N[C@H](C)c2ccc(N3CCOCC3)cc2)cc1Cl
InChIInChI=1S/C22H26ClN3O3S/c1-3-29-21(27)19-9-6-17(14-20(19)23)25-22(30)24-15(2)16-4-7-18(8-5-16)26-10-12-28-13-11-26/h4-9,14-15H,3,10-13H2,1-2H3,(H2,24,25,30)/t15-/m1/s1
InChIKeyZLSLPVFBMXRIQL-OAHLLOKOSA-N
XLogP4.40
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.99
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-chloro-4-[1-(4-methylphenyl)ethylcarbamothioylamino]benzoate
CID 133215297
ethyl 2-chloro-4-(1-phenylethylcarbamothioylamino)benzoate
CID 133197031
methyl 2-chloro-5-[[(1S)-1-(4-pyrrolidin-1-ylphenyl)ethyl]carbamothioylamino]benzoate
CID 100725722
ethyl 2-chloro-4-[1-(2-methylphenyl)ethylcarbamothioylamino]benzoate
CID 133217048
methyl 4-chloro-3-[[(1S)-1-(4-morpholin-4-ylphenyl)ethyl]carbamothioylamino]benzoate
CID 100764144
1-(4-methoxyphenyl)-3-[1-(4-morpholin-4-ylphenyl)ethyl]thiourea
CID 48628219
1-[1-(4-morpholin-4-ylphenyl)ethyl]-3-(3-propan-2-yloxyphenyl)thiourea
CID 133231041
ethyl 2-chloro-4-[[(1R)-1-(4-methylsulfonylphenyl)propyl]carbamothioylamino]benzoate
CID 100735773
1-(3-fluorophenyl)-3-[1-(4-morpholin-4-ylphenyl)ethyl]thiourea
CID 133231017
1-(3-chloro-4-fluorophenyl)-3-[(1R)-1-(4-pyrrolidin-1-ylphenyl)ethyl]thiourea
CID 100725531
1-(4-bromo-3-chlorophenyl)-3-[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]thiourea
CID 100715468
methyl 2-chloro-5-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethylcarbamothioylamino]benzoate
CID 133155064

Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-4-[[(1R)-1-(4-morpholin-4-ylphenyl)ethyl]carbamothioylamino]benzoate?
The IUPAC name of ethyl 2-chloro-4-[[(1R)-1-(4-morpholin-4-ylphenyl)ethyl]carbamothioylamino]benzoate (CID 100764247) is ethyl 2-chloro-4-[[(1R)-1-(4-morpholin-4-ylphenyl)ethyl]carbamothioylamino]benzoate.
What is the SMILES notation for ethyl 2-chloro-4-[[(1R)-1-(4-morpholin-4-ylphenyl)ethyl]carbamothioylamino]benzoate?
The canonical SMILES for ethyl 2-chloro-4-[[(1R)-1-(4-morpholin-4-ylphenyl)ethyl]carbamothioylamino]benzoate is CCOC(=O)c1ccc(NC(=S)N[C@H](C)c2ccc(N3CCOCC3)cc2)cc1Cl.
What is the InChIKey of ethyl 2-chloro-4-[[(1R)-1-(4-morpholin-4-ylphenyl)ethyl]carbamothioylamino]benzoate?
The InChIKey is ZLSLPVFBMXRIQL-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H26ClN3O3S/c1-3-29-21(27)19-9-6-17(14-20(19)23)25-22(30)24-15(2)16-4-7-18(8-5-16)26-10-12-28-13-11-26/h4-9,14-15H,3,10-13H2,1-2H3,(H2,24,25,30)/t15-/m1/s1.
What are the key properties of ethyl 2-chloro-4-[[(1R)-1-(4-morpholin-4-ylphenyl)ethyl]carbamothioylamino]benzoate?
ethyl 2-chloro-4-[[(1R)-1-(4-morpholin-4-ylphenyl)ethyl]carbamothioylamino]benzoate has a molecular weight of 447.99 g/mol, XLogP of 4.40, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-4-[[(1R)-1-(4-morpholin-4-ylphenyl)ethyl]carbamothioylamino]benzoate is sourced from PubChem (CID 100764247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).