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

C16H16N2O2S — CID 8795625

IUPAC[(E)-[amino-(4-methylphenyl)methylidene]amino] 2-methylsulfanylbenzoate
SMILESCSc1ccccc1C(=O)O/N=C(/N)c1ccc(C)cc1
InChIInChI=1S/C16H16N2O2S/c1-11-7-9-12(10-8-11)15(17)18-20-16(19)13-5-3-4-6-14(13)21-2/h3-10H,1-2H3,(H2,17,18)
InChIKeyZNDDBQCZPKHJNQ-UHFFFAOYSA-N
MW300.38 g/mol
LogP3.19
Rot. Bonds4

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

[(E)-[amino-(4-methylphenyl)methylidene]amino] 2-methylsulfanylbenzoate (PubChem CID 8795625) has the molecular formula C16H16N2O2S and a molecular weight of 300.38 g/mol. Its IUPAC name is [(E)-[amino-(4-methylphenyl)methylidene]amino] 2-methylsulfanylbenzoate.

Molecular Properties

Compound Name[(E)-[amino-(4-methylphenyl)methylidene]amino] 2-methylsulfanylbenzoate
PubChem CID8795625
Molecular FormulaC16H16N2O2S
Molecular Weight300.38 g/mol
Exact Mass300.09
IUPAC Name[(E)-[amino-(4-methylphenyl)methylidene]amino] 2-methylsulfanylbenzoate
SMILESCSc1ccccc1C(=O)O/N=C(/N)c1ccc(C)cc1
InChIInChI=1S/C16H16N2O2S/c1-11-7-9-12(10-8-11)15(17)18-20-16(19)13-5-3-4-6-14(13)21-2/h3-10H,1-2H3,(H2,17,18)
InChIKeyZNDDBQCZPKHJNQ-UHFFFAOYSA-N
XLogP3.19
TPSA64.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 53.19
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-ethylsulfanylbenzoate
CID 8795841
[(E)-[amino(pyridin-4-yl)methylidene]amino] 2-methylsulfanylbenzoate
CID 8795681
[(Z)-[amino-(4-methylphenyl)methylidene]amino] 2-iodobenzoate
CID 5349014
[(E)-[amino-(3-methoxyphenyl)methylidene]amino] 2-methylsulfanylbenzoate
CID 8795644
[[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-methylsulfanylbenzoate?
The IUPAC name of [(E)-[amino-(4-methylphenyl)methylidene]amino] 2-methylsulfanylbenzoate (CID 8795625) is [(E)-[amino-(4-methylphenyl)methylidene]amino] 2-methylsulfanylbenzoate.
What is the SMILES notation for [(E)-[amino-(4-methylphenyl)methylidene]amino] 2-methylsulfanylbenzoate?
The canonical SMILES for [(E)-[amino-(4-methylphenyl)methylidene]amino] 2-methylsulfanylbenzoate is CSc1ccccc1C(=O)O/N=C(/N)c1ccc(C)cc1.
What is the InChIKey of [(E)-[amino-(4-methylphenyl)methylidene]amino] 2-methylsulfanylbenzoate?
The InChIKey is ZNDDBQCZPKHJNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2S/c1-11-7-9-12(10-8-11)15(17)18-20-16(19)13-5-3-4-6-14(13)21-2/h3-10H,1-2H3,(H2,17,18).
What are the key properties of [(E)-[amino-(4-methylphenyl)methylidene]amino] 2-methylsulfanylbenzoate?
[(E)-[amino-(4-methylphenyl)methylidene]amino] 2-methylsulfanylbenzoate has a molecular weight of 300.38 g/mol, XLogP of 3.19, 4 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-methylsulfanylbenzoate is sourced from PubChem (CID 8795625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).