[5-[(E)-(carbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] benzoate

C16H15N3O3S — CID 6872889

IUPAC[5-[(E)-(carbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] benzoate
SMILESCOc1ccc(/C=N/NC(N)=S)cc1OC(=O)c1ccccc1
InChIInChI=1S/C16H15N3O3S/c1-21-13-8-7-11(10-18-19-16(17)23)9-14(13)22-15(20)12-5-3-2-4-6-12/h2-10H,1H3,(H3,17,19,23)/b18-10+
InChIKeyAMJALWSLNUODKC-VCHYOVAHSA-N
MW329.38 g/mol
LogP2.08
Rot. Bonds5

About [5-[(E)-(carbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] benzoate

[5-[(E)-(carbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] benzoate (PubChem CID 6872889) has the molecular formula C16H15N3O3S and a molecular weight of 329.38 g/mol. Its IUPAC name is [5-[(E)-(carbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] benzoate.

Molecular Properties

Compound Name[5-[(E)-(carbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] benzoate
PubChem CID6872889
Molecular FormulaC16H15N3O3S
Molecular Weight329.38 g/mol
Exact Mass329.08
IUPAC Name[5-[(E)-(carbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] benzoate
SMILESCOc1ccc(/C=N/NC(N)=S)cc1OC(=O)c1ccccc1
InChIInChI=1S/C16H15N3O3S/c1-21-13-8-7-11(10-18-19-16(17)23)9-14(13)22-15(20)12-5-3-2-4-6-12/h2-10H,1H3,(H3,17,19,23)/b18-10+
InChIKeyAMJALWSLNUODKC-VCHYOVAHSA-N
XLogP2.08
TPSA85.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 [5-[(E)-(carbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] benzoate?
The IUPAC name of [5-[(E)-(carbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] benzoate (CID 6872889) is [5-[(E)-(carbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] benzoate.
What is the SMILES notation for [5-[(E)-(carbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] benzoate?
The canonical SMILES for [5-[(E)-(carbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] benzoate is COc1ccc(/C=N/NC(N)=S)cc1OC(=O)c1ccccc1.
What is the InChIKey of [5-[(E)-(carbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] benzoate?
The InChIKey is AMJALWSLNUODKC-VCHYOVAHSA-N. The full InChI is InChI=1S/C16H15N3O3S/c1-21-13-8-7-11(10-18-19-16(17)23)9-14(13)22-15(20)12-5-3-2-4-6-12/h2-10H,1H3,(H3,17,19,23)/b18-10+.
What are the key properties of [5-[(E)-(carbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] benzoate?
[5-[(E)-(carbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] benzoate has a molecular weight of 329.38 g/mol, XLogP of 2.08, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(E)-(carbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] benzoate is sourced from PubChem (CID 6872889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).