ethyl 4-methyl-3-[1-(4-piperidin-1-ylphenyl)ethylcarbamothioylamino]benzoate

C24H31N3O2S — CID 133154998

IUPACethyl 4-methyl-3-[1-(4-piperidin-1-ylphenyl)ethylcarbamothioylamino]benzoate
SMILESCCOC(=O)c1ccc(C)c(NC(=S)NC(C)c2ccc(N3CCCCC3)cc2)c1
InChIInChI=1S/C24H31N3O2S/c1-4-29-23(28)20-9-8-17(2)22(16-20)26-24(30)25-18(3)19-10-12-21(13-11-19)27-14-6-5-7-15-27/h8-13,16,18H,4-7,14-15H2,1-3H3,(H2,25,26,30)
InChIKeyAKBLMZTZQKZDQP-UHFFFAOYSA-N
MW425.60 g/mol
LogP5.21
Rot. Bonds6

About ethyl 4-methyl-3-[1-(4-piperidin-1-ylphenyl)ethylcarbamothioylamino]benzoate

ethyl 4-methyl-3-[1-(4-piperidin-1-ylphenyl)ethylcarbamothioylamino]benzoate (PubChem CID 133154998) has the molecular formula C24H31N3O2S and a molecular weight of 425.60 g/mol. Its IUPAC name is ethyl 4-methyl-3-[1-(4-piperidin-1-ylphenyl)ethylcarbamothioylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-methyl-3-[1-(4-piperidin-1-ylphenyl)ethylcarbamothioylamino]benzoate
PubChem CID133154998
Molecular FormulaC24H31N3O2S
Molecular Weight425.60 g/mol
Exact Mass425.21
IUPAC Nameethyl 4-methyl-3-[1-(4-piperidin-1-ylphenyl)ethylcarbamothioylamino]benzoate
SMILESCCOC(=O)c1ccc(C)c(NC(=S)NC(C)c2ccc(N3CCCCC3)cc2)c1
InChIInChI=1S/C24H31N3O2S/c1-4-29-23(28)20-9-8-17(2)22(16-20)26-24(30)25-18(3)19-10-12-21(13-11-19)27-14-6-5-7-15-27/h8-13,16,18H,4-7,14-15H2,1-3H3,(H2,25,26,30)
InChIKeyAKBLMZTZQKZDQP-UHFFFAOYSA-N
XLogP5.21
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.60
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

1-(2,5-dimethylphenyl)-3-[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]thiourea
CID 100714819
1-(2,5-dimethylphenyl)-3-[(1R)-1-(4-pyrrolidin-1-ylphenyl)ethyl]thiourea
CID 100724997
methyl 4-chloro-3-[1-(4-pyrrolidin-1-ylphenyl)ethylcarbamothioylamino]benzoate
CID 133216231
ethyl 3-[1-(3,4-diethoxyphenyl)ethylcarbamothioylamino]-4-methylbenzoate
CID 133216979
ethyl 3-[1-(2,5-dimethylphenyl)ethylcarbamothioylamino]-4-methylbenzoate
CID 133154428
ethyl 3-methyl-4-[[(1R)-1-phenylethyl]carbamothioylamino]benzoate
CID 100583539
1-(2,4-dimethylphenyl)-3-[(1R)-1-(4-pyrrolidin-1-ylphenyl)ethyl]thiourea
CID 100724977
ethyl 4-[1-(4-methoxyphenyl)ethylcarbamothioylamino]-3-methylbenzoate
CID 133215252
1-(3,5-dimethylphenyl)-3-[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]thiourea
CID 100714839
methyl 3-[[(1S)-1-(3,4-dimethylphenyl)ethyl]carbamothioylamino]-4-methylbenzoate
CID 100729629
methyl 4-chloro-3-[[(1S)-1-(4-morpholin-4-ylphenyl)ethyl]carbamothioylamino]benzoate
CID 100764144
ethyl 3-(tert-butylcarbamothioylamino)-4-methylbenzoate
CID 100582113

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-3-[1-(4-piperidin-1-ylphenyl)ethylcarbamothioylamino]benzoate?
The IUPAC name of ethyl 4-methyl-3-[1-(4-piperidin-1-ylphenyl)ethylcarbamothioylamino]benzoate (CID 133154998) is ethyl 4-methyl-3-[1-(4-piperidin-1-ylphenyl)ethylcarbamothioylamino]benzoate.
What is the SMILES notation for ethyl 4-methyl-3-[1-(4-piperidin-1-ylphenyl)ethylcarbamothioylamino]benzoate?
The canonical SMILES for ethyl 4-methyl-3-[1-(4-piperidin-1-ylphenyl)ethylcarbamothioylamino]benzoate is CCOC(=O)c1ccc(C)c(NC(=S)NC(C)c2ccc(N3CCCCC3)cc2)c1.
What is the InChIKey of ethyl 4-methyl-3-[1-(4-piperidin-1-ylphenyl)ethylcarbamothioylamino]benzoate?
The InChIKey is AKBLMZTZQKZDQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O2S/c1-4-29-23(28)20-9-8-17(2)22(16-20)26-24(30)25-18(3)19-10-12-21(13-11-19)27-14-6-5-7-15-27/h8-13,16,18H,4-7,14-15H2,1-3H3,(H2,25,26,30).
What are the key properties of ethyl 4-methyl-3-[1-(4-piperidin-1-ylphenyl)ethylcarbamothioylamino]benzoate?
ethyl 4-methyl-3-[1-(4-piperidin-1-ylphenyl)ethylcarbamothioylamino]benzoate has a molecular weight of 425.60 g/mol, XLogP of 5.21, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-3-[1-(4-piperidin-1-ylphenyl)ethylcarbamothioylamino]benzoate is sourced from PubChem (CID 133154998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).