[4-[(E)-(phenylcarbamothioylhydrazinylidene)methyl]phenyl] acetate

C16H15N3O2S — CID 5349230

IUPAC[4-[(E)-(phenylcarbamothioylhydrazinylidene)methyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(/C=N/NC(=S)Nc2ccccc2)cc1
InChIInChI=1S/C16H15N3O2S/c1-12(20)21-15-9-7-13(8-10-15)11-17-19-16(22)18-14-5-3-2-4-6-14/h2-11H,1H3,(H2,18,19,22)/b17-11+
InChIKeyPMRKFRFDZLLUHF-GZTJUZNOSA-N
MW313.38 g/mol
LogP2.93
Rot. Bonds4

About [4-[(E)-(phenylcarbamothioylhydrazinylidene)methyl]phenyl] acetate

[4-[(E)-(phenylcarbamothioylhydrazinylidene)methyl]phenyl] acetate (PubChem CID 5349230) has the molecular formula C16H15N3O2S and a molecular weight of 313.38 g/mol. Its IUPAC name is [4-[(E)-(phenylcarbamothioylhydrazinylidene)methyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[(E)-(phenylcarbamothioylhydrazinylidene)methyl]phenyl] acetate
PubChem CID5349230
Molecular FormulaC16H15N3O2S
Molecular Weight313.38 g/mol
Exact Mass313.09
IUPAC Name[4-[(E)-(phenylcarbamothioylhydrazinylidene)methyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(/C=N/NC(=S)Nc2ccccc2)cc1
InChIInChI=1S/C16H15N3O2S/c1-12(20)21-15-9-7-13(8-10-15)11-17-19-16(22)18-14-5-3-2-4-6-14/h2-11H,1H3,(H2,18,19,22)/b17-11+
InChIKeyPMRKFRFDZLLUHF-GZTJUZNOSA-N
XLogP2.93
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[(E)-(phenylcarbamothioylhydrazinylidene)methyl]phenyl] acetate?
The IUPAC name of [4-[(E)-(phenylcarbamothioylhydrazinylidene)methyl]phenyl] acetate (CID 5349230) is [4-[(E)-(phenylcarbamothioylhydrazinylidene)methyl]phenyl] acetate.
What is the SMILES notation for [4-[(E)-(phenylcarbamothioylhydrazinylidene)methyl]phenyl] acetate?
The canonical SMILES for [4-[(E)-(phenylcarbamothioylhydrazinylidene)methyl]phenyl] acetate is CC(=O)Oc1ccc(/C=N/NC(=S)Nc2ccccc2)cc1.
What is the InChIKey of [4-[(E)-(phenylcarbamothioylhydrazinylidene)methyl]phenyl] acetate?
The InChIKey is PMRKFRFDZLLUHF-GZTJUZNOSA-N. The full InChI is InChI=1S/C16H15N3O2S/c1-12(20)21-15-9-7-13(8-10-15)11-17-19-16(22)18-14-5-3-2-4-6-14/h2-11H,1H3,(H2,18,19,22)/b17-11+.
What are the key properties of [4-[(E)-(phenylcarbamothioylhydrazinylidene)methyl]phenyl] acetate?
[4-[(E)-(phenylcarbamothioylhydrazinylidene)methyl]phenyl] acetate has a molecular weight of 313.38 g/mol, XLogP of 2.93, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-(phenylcarbamothioylhydrazinylidene)methyl]phenyl] acetate is sourced from PubChem (CID 5349230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).