ethyl 3-[3-(N-ethyl-4-methylanilino)propylcarbamothioylamino]-2-methylbenzoate

C23H31N3O2S — CID 100738591

IUPACethyl 3-[3-(N-ethyl-4-methylanilino)propylcarbamothioylamino]-2-methylbenzoate
SMILESCCOC(=O)c1cccc(NC(=S)NCCCN(CC)c2ccc(C)cc2)c1C
InChIInChI=1S/C23H31N3O2S/c1-5-26(19-13-11-17(3)12-14-19)16-8-15-24-23(29)25-21-10-7-9-20(18(21)4)22(27)28-6-2/h7,9-14H,5-6,8,15-16H2,1-4H3,(H2,24,25,29)
InChIKeyUFSLXAYAANGZFB-UHFFFAOYSA-N
MW413.59 g/mol
LogP4.68
Rot. Bonds9

About ethyl 3-[3-(N-ethyl-4-methylanilino)propylcarbamothioylamino]-2-methylbenzoate

ethyl 3-[3-(N-ethyl-4-methylanilino)propylcarbamothioylamino]-2-methylbenzoate (PubChem CID 100738591) has the molecular formula C23H31N3O2S and a molecular weight of 413.59 g/mol. Its IUPAC name is ethyl 3-[3-(N-ethyl-4-methylanilino)propylcarbamothioylamino]-2-methylbenzoate.

Molecular Properties

Compound Nameethyl 3-[3-(N-ethyl-4-methylanilino)propylcarbamothioylamino]-2-methylbenzoate
PubChem CID100738591
Molecular FormulaC23H31N3O2S
Molecular Weight413.59 g/mol
Exact Mass413.21
IUPAC Nameethyl 3-[3-(N-ethyl-4-methylanilino)propylcarbamothioylamino]-2-methylbenzoate
SMILESCCOC(=O)c1cccc(NC(=S)NCCCN(CC)c2ccc(C)cc2)c1C
InChIInChI=1S/C23H31N3O2S/c1-5-26(19-13-11-17(3)12-14-19)16-8-15-24-23(29)25-21-10-7-9-20(18(21)4)22(27)28-6-2/h7,9-14H,5-6,8,15-16H2,1-4H3,(H2,24,25,29)
InChIKeyUFSLXAYAANGZFB-UHFFFAOYSA-N
XLogP4.68
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.59
LogP ≤ 54.68
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': 'thio_urea_A(12)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-[2-(N-ethyl-4-methylanilino)ethylcarbamothioylamino]-4-methylbenzoate
CID 100753438
ethyl 2-methyl-3-[3-(4-propan-2-yloxyphenyl)propylcarbamothioylamino]benzoate
CID 100681834
ethyl 2-methyl-3-[[2-(4-methylphenyl)acetyl]amino]benzoate
CID 28634215
ethyl 3-[(2-chlorophenyl)methylcarbamothioylamino]-2-methylbenzoate
CID 100606790
ethyl 3-(cyclooctylcarbamothioylamino)-2-methylbenzoate
CID 100663642
ethyl 2-methyl-3-(pyridin-3-ylmethylcarbamothioylamino)benzoate
CID 100595830
ethyl 3-[[(1R)-1-(2,4-dimethylphenyl)ethyl]carbamothioylamino]-2-methylbenzoate
CID 100648134
1-[3-(N-ethyl-4-methylanilino)propyl]-3-[4-(piperidine-1-carbonyl)phenyl]thiourea
CID 100738747
ethyl 3-[[(1S)-1-(2,4-dimethylphenyl)-2-methylpropyl]carbamothioylamino]-2-methylbenzoate
CID 100746949
1-(1,3-benzodioxol-5-yl)-3-[3-(N-ethyl-4-methylanilino)propyl]thiourea
CID 100738315
methyl 3-[3-(3,4-dimethoxyphenyl)propylcarbamothioylamino]-2-methylbenzoate
CID 100703483
ethyl 3-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]carbamothioylamino]-2-methylbenzoate
CID 100593634

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-(N-ethyl-4-methylanilino)propylcarbamothioylamino]-2-methylbenzoate?
The IUPAC name of ethyl 3-[3-(N-ethyl-4-methylanilino)propylcarbamothioylamino]-2-methylbenzoate (CID 100738591) is ethyl 3-[3-(N-ethyl-4-methylanilino)propylcarbamothioylamino]-2-methylbenzoate.
What is the SMILES notation for ethyl 3-[3-(N-ethyl-4-methylanilino)propylcarbamothioylamino]-2-methylbenzoate?
The canonical SMILES for ethyl 3-[3-(N-ethyl-4-methylanilino)propylcarbamothioylamino]-2-methylbenzoate is CCOC(=O)c1cccc(NC(=S)NCCCN(CC)c2ccc(C)cc2)c1C.
What is the InChIKey of ethyl 3-[3-(N-ethyl-4-methylanilino)propylcarbamothioylamino]-2-methylbenzoate?
The InChIKey is UFSLXAYAANGZFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O2S/c1-5-26(19-13-11-17(3)12-14-19)16-8-15-24-23(29)25-21-10-7-9-20(18(21)4)22(27)28-6-2/h7,9-14H,5-6,8,15-16H2,1-4H3,(H2,24,25,29).
What are the key properties of ethyl 3-[3-(N-ethyl-4-methylanilino)propylcarbamothioylamino]-2-methylbenzoate?
ethyl 3-[3-(N-ethyl-4-methylanilino)propylcarbamothioylamino]-2-methylbenzoate has a molecular weight of 413.59 g/mol, XLogP of 4.68, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-(N-ethyl-4-methylanilino)propylcarbamothioylamino]-2-methylbenzoate is sourced from PubChem (CID 100738591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).