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

C16H15N3O3S — CID 5416169

IUPAC[5-[(Z)-(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-ZDLGFXPLSA-N
MW329.38 g/mol
LogP2.08
Rot. Bonds5

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

[5-[(Z)-(carbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] benzoate (PubChem CID 5416169) has the molecular formula C16H15N3O3S and a molecular weight of 329.38 g/mol. Its IUPAC name is [5-[(Z)-(carbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] benzoate.

Molecular Properties

Compound Name[5-[(Z)-(carbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] benzoate
PubChem CID5416169
Molecular FormulaC16H15N3O3S
Molecular Weight329.38 g/mol
Exact Mass329.08
IUPAC Name[5-[(Z)-(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-ZDLGFXPLSA-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'}

Analyze [5-[(Z)-(carbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] benzoate with MolForge

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Related Compounds

[4-[(Z)-(carbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] 3-bromobenzoate
CID 6302492
[5-[(carbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] naphthalene-1-carboxylate
CID 1208795
[(E)-(3,4-dimethoxyphenyl)methylideneamino]thiourea
CID 6474566
[4-[(ethylcarbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] benzoate
CID 4091558
[4-[(Z)-(ethylcarbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] benzoate
CID 6007667
[4-[(carbamothioylhydrazinylidene)methyl]-2-ethoxyphenyl] 2-methoxybenzoate
CID 4680035
[4-[(Z)-[(3,5-dihydroxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] benzoate
CID 26871357
[2-methoxy-4-[(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] benzoate
CID 4011068
2-[4-[(carbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]acetic acid
CID 803110
[4-bromo-2-[(carbamothioylhydrazinylidene)methyl]phenyl] benzoate
CID 1001880
[4-[[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] benzoate
CID 4255849
2-[4-[(carbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]acetamide
CID 57363037

Frequently Asked Questions

What is the IUPAC name of [5-[(Z)-(carbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] benzoate?
The IUPAC name of [5-[(Z)-(carbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] benzoate (CID 5416169) is [5-[(Z)-(carbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] benzoate.
What is the SMILES notation for [5-[(Z)-(carbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] benzoate?
The canonical SMILES for [5-[(Z)-(carbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] benzoate is COc1ccc(/C=N\NC(N)=S)cc1OC(=O)c1ccccc1.
What is the InChIKey of [5-[(Z)-(carbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] benzoate?
The InChIKey is AMJALWSLNUODKC-ZDLGFXPLSA-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-[(Z)-(carbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] benzoate?
[5-[(Z)-(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-[(Z)-(carbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] benzoate is sourced from PubChem (CID 5416169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).