ethyl 2-[[(Z)-[anilino(phenyl)methylidene]carbamothioyl]amino]acetate

C18H19N3O2S — CID 57325852

IUPACethyl 2-[[(Z)-[anilino(phenyl)methylidene]carbamothioyl]amino]acetate
SMILESCCOC(=O)CNC(=S)/N=C(\Nc1ccccc1)c1ccccc1
InChIInChI=1S/C18H19N3O2S/c1-2-23-16(22)13-19-18(24)21-17(14-9-5-3-6-10-14)20-15-11-7-4-8-12-15/h3-12H,2,13H2,1H3,(H2,19,20,21,24)
InChIKeyGEAQWTXDOZNVKZ-UHFFFAOYSA-N
MW341.44 g/mol
LogP2.98
Rot. Bonds5

About ethyl 2-[[(Z)-[anilino(phenyl)methylidene]carbamothioyl]amino]acetate

ethyl 2-[[(Z)-[anilino(phenyl)methylidene]carbamothioyl]amino]acetate (PubChem CID 57325852) has the molecular formula C18H19N3O2S and a molecular weight of 341.44 g/mol. Its IUPAC name is ethyl 2-[[(Z)-[anilino(phenyl)methylidene]carbamothioyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[(Z)-[anilino(phenyl)methylidene]carbamothioyl]amino]acetate
PubChem CID57325852
Molecular FormulaC18H19N3O2S
Molecular Weight341.44 g/mol
Exact Mass341.12
IUPAC Nameethyl 2-[[(Z)-[anilino(phenyl)methylidene]carbamothioyl]amino]acetate
SMILESCCOC(=O)CNC(=S)/N=C(\Nc1ccccc1)c1ccccc1
InChIInChI=1S/C18H19N3O2S/c1-2-23-16(22)13-19-18(24)21-17(14-9-5-3-6-10-14)20-15-11-7-4-8-12-15/h3-12H,2,13H2,1H3,(H2,19,20,21,24)
InChIKeyGEAQWTXDOZNVKZ-UHFFFAOYSA-N
XLogP2.98
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.44
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(Z)-[anilino(phenyl)methylidene]carbamothioyl]amino]acetate?
The IUPAC name of ethyl 2-[[(Z)-[anilino(phenyl)methylidene]carbamothioyl]amino]acetate (CID 57325852) is ethyl 2-[[(Z)-[anilino(phenyl)methylidene]carbamothioyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[(Z)-[anilino(phenyl)methylidene]carbamothioyl]amino]acetate?
The canonical SMILES for ethyl 2-[[(Z)-[anilino(phenyl)methylidene]carbamothioyl]amino]acetate is CCOC(=O)CNC(=S)/N=C(\Nc1ccccc1)c1ccccc1.
What is the InChIKey of ethyl 2-[[(Z)-[anilino(phenyl)methylidene]carbamothioyl]amino]acetate?
The InChIKey is GEAQWTXDOZNVKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O2S/c1-2-23-16(22)13-19-18(24)21-17(14-9-5-3-6-10-14)20-15-11-7-4-8-12-15/h3-12H,2,13H2,1H3,(H2,19,20,21,24).
What are the key properties of ethyl 2-[[(Z)-[anilino(phenyl)methylidene]carbamothioyl]amino]acetate?
ethyl 2-[[(Z)-[anilino(phenyl)methylidene]carbamothioyl]amino]acetate has a molecular weight of 341.44 g/mol, XLogP of 2.98, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(Z)-[anilino(phenyl)methylidene]carbamothioyl]amino]acetate is sourced from PubChem (CID 57325852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).