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

C22H29N3O2S — CID 100753438

IUPACethyl 3-[2-(N-ethyl-4-methylanilino)ethylcarbamothioylamino]-4-methylbenzoate
SMILESCCOC(=O)c1ccc(C)c(NC(=S)NCCN(CC)c2ccc(C)cc2)c1
InChIInChI=1S/C22H29N3O2S/c1-5-25(19-11-7-16(3)8-12-19)14-13-23-22(28)24-20-15-18(10-9-17(20)4)21(26)27-6-2/h7-12,15H,5-6,13-14H2,1-4H3,(H2,23,24,28)
InChIKeyJCWALJJZBSKQAU-UHFFFAOYSA-N
MW399.56 g/mol
LogP4.29
Rot. Bonds8

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

ethyl 3-[2-(N-ethyl-4-methylanilino)ethylcarbamothioylamino]-4-methylbenzoate (PubChem CID 100753438) has the molecular formula C22H29N3O2S and a molecular weight of 399.56 g/mol. Its IUPAC name is ethyl 3-[2-(N-ethyl-4-methylanilino)ethylcarbamothioylamino]-4-methylbenzoate.

Molecular Properties

Compound Nameethyl 3-[2-(N-ethyl-4-methylanilino)ethylcarbamothioylamino]-4-methylbenzoate
PubChem CID100753438
Molecular FormulaC22H29N3O2S
Molecular Weight399.56 g/mol
Exact Mass399.20
IUPAC Nameethyl 3-[2-(N-ethyl-4-methylanilino)ethylcarbamothioylamino]-4-methylbenzoate
SMILESCCOC(=O)c1ccc(C)c(NC(=S)NCCN(CC)c2ccc(C)cc2)c1
InChIInChI=1S/C22H29N3O2S/c1-5-25(19-11-7-16(3)8-12-19)14-13-23-22(28)24-20-15-18(10-9-17(20)4)21(26)27-6-2/h7-12,15H,5-6,13-14H2,1-4H3,(H2,23,24,28)
InChIKeyJCWALJJZBSKQAU-UHFFFAOYSA-N
XLogP4.29
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.56
LogP ≤ 54.29
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_B(9)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-methyl-3-[(4-methylphenyl)carbamothioylamino]benzoate
CID 100639048
ethyl 3-[2-(4-methoxy-N-methylanilino)ethylcarbamothioylamino]-4-methylbenzoate
CID 100754580
ethyl 4-methyl-3-(2-phenylethylcarbamothioylamino)benzoate
CID 100583809
ethyl 3-[3-(N-ethyl-4-methylanilino)propylcarbamothioylamino]-2-methylbenzoate
CID 100738591
ethyl 3-(tert-butylcarbamothioylamino)-4-methylbenzoate
CID 100582113
ethyl 3-[1-(2,5-dimethylphenyl)ethylcarbamothioylamino]-4-methylbenzoate
CID 133154428
1-(4-bromo-2-fluorophenyl)-3-[2-(N-ethyl-4-methylanilino)ethyl]thiourea
CID 100753377
1-(4-bromo-3-methylphenyl)-3-[2-(N-ethyl-4-methylanilino)ethyl]thiourea
CID 100753254
ethyl 3-[(2-ethoxyphenyl)methylcarbamothioylamino]-4-methylbenzoate
CID 100634499
ethyl 3-[3-(2-methoxyphenyl)propylcarbamothioylamino]-4-methylbenzoate
CID 100675246
1-[2-(N-ethyl-4-methylanilino)ethyl]-3-(4-propan-2-yloxyphenyl)thiourea
CID 100753484
N-[2-(N-ethyl-4-methylanilino)ethyl]-2,4-dimethylbenzamide
CID 100533680

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-(N-ethyl-4-methylanilino)ethylcarbamothioylamino]-4-methylbenzoate?
The IUPAC name of ethyl 3-[2-(N-ethyl-4-methylanilino)ethylcarbamothioylamino]-4-methylbenzoate (CID 100753438) is ethyl 3-[2-(N-ethyl-4-methylanilino)ethylcarbamothioylamino]-4-methylbenzoate.
What is the SMILES notation for ethyl 3-[2-(N-ethyl-4-methylanilino)ethylcarbamothioylamino]-4-methylbenzoate?
The canonical SMILES for ethyl 3-[2-(N-ethyl-4-methylanilino)ethylcarbamothioylamino]-4-methylbenzoate is CCOC(=O)c1ccc(C)c(NC(=S)NCCN(CC)c2ccc(C)cc2)c1.
What is the InChIKey of ethyl 3-[2-(N-ethyl-4-methylanilino)ethylcarbamothioylamino]-4-methylbenzoate?
The InChIKey is JCWALJJZBSKQAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O2S/c1-5-25(19-11-7-16(3)8-12-19)14-13-23-22(28)24-20-15-18(10-9-17(20)4)21(26)27-6-2/h7-12,15H,5-6,13-14H2,1-4H3,(H2,23,24,28).
What are the key properties of ethyl 3-[2-(N-ethyl-4-methylanilino)ethylcarbamothioylamino]-4-methylbenzoate?
ethyl 3-[2-(N-ethyl-4-methylanilino)ethylcarbamothioylamino]-4-methylbenzoate has a molecular weight of 399.56 g/mol, XLogP of 4.29, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-(N-ethyl-4-methylanilino)ethylcarbamothioylamino]-4-methylbenzoate is sourced from PubChem (CID 100753438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).