[4-[(carbamothioylhydrazinylidene)methyl]-2-ethoxyphenyl] 2-methoxybenzoate

C18H19N3O4S — CID 4680035

IUPAC[4-[(carbamothioylhydrazinylidene)methyl]-2-ethoxyphenyl] 2-methoxybenzoate
SMILESCCOc1cc(C=NNC(N)=S)ccc1OC(=O)c1ccccc1OC
InChIInChI=1S/C18H19N3O4S/c1-3-24-16-10-12(11-20-21-18(19)26)8-9-15(16)25-17(22)13-6-4-5-7-14(13)23-2/h4-11H,3H2,1-2H3,(H3,19,21,26)
InChIKeyFVPXEDLECZWODD-UHFFFAOYSA-N
MW373.43 g/mol
LogP2.48
Rot. Bonds7

About [4-[(carbamothioylhydrazinylidene)methyl]-2-ethoxyphenyl] 2-methoxybenzoate

[4-[(carbamothioylhydrazinylidene)methyl]-2-ethoxyphenyl] 2-methoxybenzoate (PubChem CID 4680035) has the molecular formula C18H19N3O4S and a molecular weight of 373.43 g/mol. Its IUPAC name is [4-[(carbamothioylhydrazinylidene)methyl]-2-ethoxyphenyl] 2-methoxybenzoate.

Molecular Properties

Compound Name[4-[(carbamothioylhydrazinylidene)methyl]-2-ethoxyphenyl] 2-methoxybenzoate
PubChem CID4680035
Molecular FormulaC18H19N3O4S
Molecular Weight373.43 g/mol
Exact Mass373.11
IUPAC Name[4-[(carbamothioylhydrazinylidene)methyl]-2-ethoxyphenyl] 2-methoxybenzoate
SMILESCCOc1cc(C=NNC(N)=S)ccc1OC(=O)c1ccccc1OC
InChIInChI=1S/C18H19N3O4S/c1-3-24-16-10-12(11-20-21-18(19)26)8-9-15(16)25-17(22)13-6-4-5-7-14(13)23-2/h4-11H,3H2,1-2H3,(H3,19,21,26)
InChIKeyFVPXEDLECZWODD-UHFFFAOYSA-N
XLogP2.48
TPSA95.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Related Compounds

[4-[(ethoxycarbonylhydrazinylidene)methyl]-2-methoxyphenyl] 2-methoxybenzoate
CID 3932542
[4-[(carbamothioylhydrazinylidene)methyl]-2-ethoxyphenyl] 4-methylbenzoate
CID 1002001
[5-[(carbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] naphthalene-1-carboxylate
CID 1208795
[(Z)-(3,4-diethoxyphenyl)methylideneamino]thiourea
CID 5354424
[2-ethoxy-4-[[[2-(4-nitrophenyl)acetyl]hydrazinylidene]methyl]phenyl] 2-methoxybenzoate
CID 3566610
[4-[[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] benzoate
CID 4255849
[5-[(Z)-(carbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] benzoate
CID 5416169
2-[5-[(E)-[[2-(2-ethoxyphenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetamide
CID 42998044
N'-[(Z)-(3-ethoxy-4-methoxyphenyl)methylideneamino]oxamide
CID 9120925
ethyl 2-[4-[(carbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]acetate
CID 4279032
N-[(E)-(4-butoxy-3-ethoxyphenyl)methylideneamino]-2-methoxybenzamide
CID 110505837
[4-[(Z)-(carbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] 3-bromobenzoate
CID 6302492

Frequently Asked Questions

What is the IUPAC name of [4-[(carbamothioylhydrazinylidene)methyl]-2-ethoxyphenyl] 2-methoxybenzoate?
The IUPAC name of [4-[(carbamothioylhydrazinylidene)methyl]-2-ethoxyphenyl] 2-methoxybenzoate (CID 4680035) is [4-[(carbamothioylhydrazinylidene)methyl]-2-ethoxyphenyl] 2-methoxybenzoate.
What is the SMILES notation for [4-[(carbamothioylhydrazinylidene)methyl]-2-ethoxyphenyl] 2-methoxybenzoate?
The canonical SMILES for [4-[(carbamothioylhydrazinylidene)methyl]-2-ethoxyphenyl] 2-methoxybenzoate is CCOc1cc(C=NNC(N)=S)ccc1OC(=O)c1ccccc1OC.
What is the InChIKey of [4-[(carbamothioylhydrazinylidene)methyl]-2-ethoxyphenyl] 2-methoxybenzoate?
The InChIKey is FVPXEDLECZWODD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O4S/c1-3-24-16-10-12(11-20-21-18(19)26)8-9-15(16)25-17(22)13-6-4-5-7-14(13)23-2/h4-11H,3H2,1-2H3,(H3,19,21,26).
What are the key properties of [4-[(carbamothioylhydrazinylidene)methyl]-2-ethoxyphenyl] 2-methoxybenzoate?
[4-[(carbamothioylhydrazinylidene)methyl]-2-ethoxyphenyl] 2-methoxybenzoate has a molecular weight of 373.43 g/mol, XLogP of 2.48, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(carbamothioylhydrazinylidene)methyl]-2-ethoxyphenyl] 2-methoxybenzoate is sourced from PubChem (CID 4680035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).