ethyl 3-methyl-4-[[2-(morpholin-4-ylmethyl)phenyl]methylcarbamothioylamino]benzoate

C23H29N3O3S — CID 100749611

IUPACethyl 3-methyl-4-[[2-(morpholin-4-ylmethyl)phenyl]methylcarbamothioylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=S)NCc2ccccc2CN2CCOCC2)c(C)c1
InChIInChI=1S/C23H29N3O3S/c1-3-29-22(27)18-8-9-21(17(2)14-18)25-23(30)24-15-19-6-4-5-7-20(19)16-26-10-12-28-13-11-26/h4-9,14H,3,10-13,15-16H2,1-2H3,(H2,24,25,30)
InChIKeyUKJNDEXCXVUAIT-UHFFFAOYSA-N
MW427.57 g/mol
LogP3.49
Rot. Bonds7

About ethyl 3-methyl-4-[[2-(morpholin-4-ylmethyl)phenyl]methylcarbamothioylamino]benzoate

ethyl 3-methyl-4-[[2-(morpholin-4-ylmethyl)phenyl]methylcarbamothioylamino]benzoate (PubChem CID 100749611) has the molecular formula C23H29N3O3S and a molecular weight of 427.57 g/mol. Its IUPAC name is ethyl 3-methyl-4-[[2-(morpholin-4-ylmethyl)phenyl]methylcarbamothioylamino]benzoate.

Molecular Properties

Compound Nameethyl 3-methyl-4-[[2-(morpholin-4-ylmethyl)phenyl]methylcarbamothioylamino]benzoate
PubChem CID100749611
Molecular FormulaC23H29N3O3S
Molecular Weight427.57 g/mol
Exact Mass427.19
IUPAC Nameethyl 3-methyl-4-[[2-(morpholin-4-ylmethyl)phenyl]methylcarbamothioylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=S)NCc2ccccc2CN2CCOCC2)c(C)c1
InChIInChI=1S/C23H29N3O3S/c1-3-29-22(27)18-8-9-21(17(2)14-18)25-23(30)24-15-19-6-4-5-7-20(19)16-26-10-12-28-13-11-26/h4-9,14H,3,10-13,15-16H2,1-2H3,(H2,24,25,30)
InChIKeyUKJNDEXCXVUAIT-UHFFFAOYSA-N
XLogP3.49
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.57
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[(2-methoxyphenyl)methylcarbamothioylamino]-3-methylbenzoate
CID 100591277
ethyl 3-[(2-ethoxyphenyl)methylcarbamothioylamino]-4-methylbenzoate
CID 100634499
ethyl 3-methyl-4-(pyridin-3-ylmethylcarbamothioylamino)benzoate
CID 100595852
1-(4-methoxyphenyl)-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]thiourea
CID 8599945
1-(4-hydroxy-2-methylphenyl)-3-[2-(morpholin-4-ylmethyl)phenyl]urea
CID 122150685
2-ethoxy-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]acetamide
CID 60668732
1-(2,6-difluorophenyl)-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]thiourea
CID 100749554
ethyl 4-(3-methoxypropylcarbamothioylamino)-3-methylbenzoate
CID 100584212
1-methoxy-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]urea
CID 47160584
ethyl 3-methyl-4-[[(1R)-1-phenylethyl]carbamothioylamino]benzoate
CID 100583539
2-(4-methylphenyl)-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]acetamide
CID 27887322
3-ethoxy-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]benzamide
CID 55882954

Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-4-[[2-(morpholin-4-ylmethyl)phenyl]methylcarbamothioylamino]benzoate?
The IUPAC name of ethyl 3-methyl-4-[[2-(morpholin-4-ylmethyl)phenyl]methylcarbamothioylamino]benzoate (CID 100749611) is ethyl 3-methyl-4-[[2-(morpholin-4-ylmethyl)phenyl]methylcarbamothioylamino]benzoate.
What is the SMILES notation for ethyl 3-methyl-4-[[2-(morpholin-4-ylmethyl)phenyl]methylcarbamothioylamino]benzoate?
The canonical SMILES for ethyl 3-methyl-4-[[2-(morpholin-4-ylmethyl)phenyl]methylcarbamothioylamino]benzoate is CCOC(=O)c1ccc(NC(=S)NCc2ccccc2CN2CCOCC2)c(C)c1.
What is the InChIKey of ethyl 3-methyl-4-[[2-(morpholin-4-ylmethyl)phenyl]methylcarbamothioylamino]benzoate?
The InChIKey is UKJNDEXCXVUAIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O3S/c1-3-29-22(27)18-8-9-21(17(2)14-18)25-23(30)24-15-19-6-4-5-7-20(19)16-26-10-12-28-13-11-26/h4-9,14H,3,10-13,15-16H2,1-2H3,(H2,24,25,30).
What are the key properties of ethyl 3-methyl-4-[[2-(morpholin-4-ylmethyl)phenyl]methylcarbamothioylamino]benzoate?
ethyl 3-methyl-4-[[2-(morpholin-4-ylmethyl)phenyl]methylcarbamothioylamino]benzoate has a molecular weight of 427.57 g/mol, XLogP of 3.49, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-4-[[2-(morpholin-4-ylmethyl)phenyl]methylcarbamothioylamino]benzoate is sourced from PubChem (CID 100749611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).