ethyl 3-amino-4-(4-methylsulfanylanilino)benzoate

C16H18N2O2S — CID 61306674

IUPACethyl 3-amino-4-(4-methylsulfanylanilino)benzoate
SMILESCCOC(=O)c1ccc(Nc2ccc(SC)cc2)c(N)c1
InChIInChI=1S/C16H18N2O2S/c1-3-20-16(19)11-4-9-15(14(17)10-11)18-12-5-7-13(21-2)8-6-12/h4-10,18H,3,17H2,1-2H3
InChIKeyVBQJANSFAPUTSA-UHFFFAOYSA-N
MW302.40 g/mol
LogP3.91
Rot. Bonds5

About ethyl 3-amino-4-(4-methylsulfanylanilino)benzoate

ethyl 3-amino-4-(4-methylsulfanylanilino)benzoate (PubChem CID 61306674) has the molecular formula C16H18N2O2S and a molecular weight of 302.40 g/mol. Its IUPAC name is ethyl 3-amino-4-(4-methylsulfanylanilino)benzoate.

Molecular Properties

Compound Nameethyl 3-amino-4-(4-methylsulfanylanilino)benzoate
PubChem CID61306674
Molecular FormulaC16H18N2O2S
Molecular Weight302.40 g/mol
Exact Mass302.11
IUPAC Nameethyl 3-amino-4-(4-methylsulfanylanilino)benzoate
SMILESCCOC(=O)c1ccc(Nc2ccc(SC)cc2)c(N)c1
InChIInChI=1S/C16H18N2O2S/c1-3-20-16(19)11-4-9-15(14(17)10-11)18-12-5-7-13(21-2)8-6-12/h4-10,18H,3,17H2,1-2H3
InChIKeyVBQJANSFAPUTSA-UHFFFAOYSA-N
XLogP3.91
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-amino-4-(4-propan-2-ylanilino)benzoate
CID 100625271
ethyl 3-amino-4-(3,5-difluoroanilino)benzoate
CID 61306739
ethyl 3-amino-4-(3-chloroanilino)benzoate
CID 61307975
ethyl 3-amino-4-(4-bromo-2-fluoroanilino)benzoate
CID 61305981
ethyl 4-(2-amino-4-nitroanilino)benzoate
CID 54442063
ethyl 3-amino-4-(tert-butylamino)benzoate
CID 11310913
ethyl 3-amino-4-(5-bromo-2-chloroanilino)benzoate
CID 63423306
ethyl 4-amino-3-(2-methylsulfanylanilino)benzoate
CID 107645829
4-fluoro-1-N-(4-methylsulfanylphenyl)benzene-1,2-diamine
CID 29066750
ethyl 4-(2-amino-5-chloroanilino)benzoate
CID 69243688
ethyl 3-amino-4-[(2-methyl-3-methylsulfanylpropyl)amino]benzoate
CID 63963972
ethyl 3-amino-4-(butan-2-ylamino)benzoate
CID 56828466

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-4-(4-methylsulfanylanilino)benzoate?
The IUPAC name of ethyl 3-amino-4-(4-methylsulfanylanilino)benzoate (CID 61306674) is ethyl 3-amino-4-(4-methylsulfanylanilino)benzoate.
What is the SMILES notation for ethyl 3-amino-4-(4-methylsulfanylanilino)benzoate?
The canonical SMILES for ethyl 3-amino-4-(4-methylsulfanylanilino)benzoate is CCOC(=O)c1ccc(Nc2ccc(SC)cc2)c(N)c1.
What is the InChIKey of ethyl 3-amino-4-(4-methylsulfanylanilino)benzoate?
The InChIKey is VBQJANSFAPUTSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2S/c1-3-20-16(19)11-4-9-15(14(17)10-11)18-12-5-7-13(21-2)8-6-12/h4-10,18H,3,17H2,1-2H3.
What are the key properties of ethyl 3-amino-4-(4-methylsulfanylanilino)benzoate?
ethyl 3-amino-4-(4-methylsulfanylanilino)benzoate has a molecular weight of 302.40 g/mol, XLogP of 3.91, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-4-(4-methylsulfanylanilino)benzoate is sourced from PubChem (CID 61306674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).