[(E)-[amino-(4-methylphenyl)methylidene]amino] 2-ethylsulfanylbenzoate

C17H18N2O2S — CID 8795841

IUPAC[(E)-[amino-(4-methylphenyl)methylidene]amino] 2-ethylsulfanylbenzoate
SMILESCCSc1ccccc1C(=O)O/N=C(/N)c1ccc(C)cc1
InChIInChI=1S/C17H18N2O2S/c1-3-22-15-7-5-4-6-14(15)17(20)21-19-16(18)13-10-8-12(2)9-11-13/h4-11H,3H2,1-2H3,(H2,18,19)
InChIKeyRCEPRFWFKGLEOO-UHFFFAOYSA-N
MW314.41 g/mol
LogP3.58
Rot. Bonds5

About [(E)-[amino-(4-methylphenyl)methylidene]amino] 2-ethylsulfanylbenzoate

[(E)-[amino-(4-methylphenyl)methylidene]amino] 2-ethylsulfanylbenzoate (PubChem CID 8795841) has the molecular formula C17H18N2O2S and a molecular weight of 314.41 g/mol. Its IUPAC name is [(E)-[amino-(4-methylphenyl)methylidene]amino] 2-ethylsulfanylbenzoate.

Molecular Properties

Compound Name[(E)-[amino-(4-methylphenyl)methylidene]amino] 2-ethylsulfanylbenzoate
PubChem CID8795841
Molecular FormulaC17H18N2O2S
Molecular Weight314.41 g/mol
Exact Mass314.11
IUPAC Name[(E)-[amino-(4-methylphenyl)methylidene]amino] 2-ethylsulfanylbenzoate
SMILESCCSc1ccccc1C(=O)O/N=C(/N)c1ccc(C)cc1
InChIInChI=1S/C17H18N2O2S/c1-3-22-15-7-5-4-6-14(15)17(20)21-19-16(18)13-10-8-12(2)9-11-13/h4-11H,3H2,1-2H3,(H2,18,19)
InChIKeyRCEPRFWFKGLEOO-UHFFFAOYSA-N
XLogP3.58
TPSA64.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(E)-[amino-(4-methylphenyl)methylidene]amino] 2-methylsulfanylbenzoate
CID 8795625
[(Z)-[amino-(4-methylphenyl)methylidene]amino] 2-iodobenzoate
CID 5349014
2-ethylsulfanyl-N'-(4-methylbenzoyl)benzohydrazide
CID 24624411
[(E)-[amino(pyridin-4-yl)methylidene]amino] 2-methylsulfanylbenzoate
CID 8795681
[[amino-(2-chlorophenyl)methylidene]amino] 4-methylbenzoate
CID 2876644
[[amino(phenyl)methylidene]amino] 2,5-dimethylbenzoate
CID 2952842
[(E)-[amino-(4-methylphenyl)methylidene]amino] acetate
CID 11401281
[(Z)-[amino-(4-bromophenyl)methylidene]amino] 4-methylbenzoate
CID 5344837
[(E)-[amino-(4-chlorophenyl)methylidene]amino] 4-methylbenzoate
CID 5372333
[(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 2-(4-methylbenzoyl)benzoate
CID 19294119
[[amino-[4-(N'-benzoyloxycarbamimidoyl)phenyl]methylidene]amino] benzoate
CID 58767880
[[amino-(4-iodophenyl)methylidene]amino] 2,4-dimethylbenzoate
CID 2978228

Frequently Asked Questions

What is the IUPAC name of [(E)-[amino-(4-methylphenyl)methylidene]amino] 2-ethylsulfanylbenzoate?
The IUPAC name of [(E)-[amino-(4-methylphenyl)methylidene]amino] 2-ethylsulfanylbenzoate (CID 8795841) is [(E)-[amino-(4-methylphenyl)methylidene]amino] 2-ethylsulfanylbenzoate.
What is the SMILES notation for [(E)-[amino-(4-methylphenyl)methylidene]amino] 2-ethylsulfanylbenzoate?
The canonical SMILES for [(E)-[amino-(4-methylphenyl)methylidene]amino] 2-ethylsulfanylbenzoate is CCSc1ccccc1C(=O)O/N=C(/N)c1ccc(C)cc1.
What is the InChIKey of [(E)-[amino-(4-methylphenyl)methylidene]amino] 2-ethylsulfanylbenzoate?
The InChIKey is RCEPRFWFKGLEOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2S/c1-3-22-15-7-5-4-6-14(15)17(20)21-19-16(18)13-10-8-12(2)9-11-13/h4-11H,3H2,1-2H3,(H2,18,19).
What are the key properties of [(E)-[amino-(4-methylphenyl)methylidene]amino] 2-ethylsulfanylbenzoate?
[(E)-[amino-(4-methylphenyl)methylidene]amino] 2-ethylsulfanylbenzoate has a molecular weight of 314.41 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[amino-(4-methylphenyl)methylidene]amino] 2-ethylsulfanylbenzoate is sourced from PubChem (CID 8795841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).