[4-[(ethylcarbamothioylhydrazinylidene)methyl]phenyl] 4-methoxybenzoate

C18H19N3O3S — CID 5006499

IUPAC[4-[(ethylcarbamothioylhydrazinylidene)methyl]phenyl] 4-methoxybenzoate
SMILESCCNC(=S)NN=Cc1ccc(OC(=O)c2ccc(OC)cc2)cc1
InChIInChI=1S/C18H19N3O3S/c1-3-19-18(25)21-20-12-13-4-8-16(9-5-13)24-17(22)14-6-10-15(23-2)11-7-14/h4-12H,3H2,1-2H3,(H2,19,21,25)
InChIKeyHOCDQQBOJLVTJQ-UHFFFAOYSA-N
MW357.44 g/mol
LogP2.73
Rot. Bonds6

About [4-[(ethylcarbamothioylhydrazinylidene)methyl]phenyl] 4-methoxybenzoate

[4-[(ethylcarbamothioylhydrazinylidene)methyl]phenyl] 4-methoxybenzoate (PubChem CID 5006499) has the molecular formula C18H19N3O3S and a molecular weight of 357.44 g/mol. Its IUPAC name is [4-[(ethylcarbamothioylhydrazinylidene)methyl]phenyl] 4-methoxybenzoate.

Molecular Properties

Compound Name[4-[(ethylcarbamothioylhydrazinylidene)methyl]phenyl] 4-methoxybenzoate
PubChem CID5006499
Molecular FormulaC18H19N3O3S
Molecular Weight357.44 g/mol
Exact Mass357.11
IUPAC Name[4-[(ethylcarbamothioylhydrazinylidene)methyl]phenyl] 4-methoxybenzoate
SMILESCCNC(=S)NN=Cc1ccc(OC(=O)c2ccc(OC)cc2)cc1
InChIInChI=1S/C18H19N3O3S/c1-3-19-18(25)21-20-12-13-4-8-16(9-5-13)24-17(22)14-6-10-15(23-2)11-7-14/h4-12H,3H2,1-2H3,(H2,19,21,25)
InChIKeyHOCDQQBOJLVTJQ-UHFFFAOYSA-N
XLogP2.73
TPSA71.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.44
LogP ≤ 52.73
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 [4-[(ethylcarbamothioylhydrazinylidene)methyl]phenyl] 4-methoxybenzoate with MolForge

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Related Compounds

[4-[(E)-(ethylcarbamothioylhydrazinylidene)methyl]phenyl] 4-fluorobenzoate
CID 110341082
[4-[(Z)-(carbamoylhydrazinylidene)methyl]phenyl] 4-methoxybenzoate
CID 5416155
[4-[(Z)-[[2-[(4-methoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 6048625
[4-[(Z)-[[2-(4-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 6114136
[4-[(ethylcarbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] 3,5-dimethoxybenzoate
CID 3968438
[2-ethoxy-4-[(ethylcarbamothioylhydrazinylidene)methyl]phenyl] 4-ethoxybenzoate
CID 3346700
[4-[[[2-(4-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 3809444
[4-[(E)-[[2-(4-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 51060821
methyl 2-[4-[(ethylcarbamothioylhydrazinylidene)methyl]phenoxy]acetate
CID 3606509
[4-[(Z)-(ethylcarbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] benzoate
CID 6007667
[4-[(ethylcarbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] benzoate
CID 4091558
1,3-bis[(4-methoxyphenyl)methylideneamino]thiourea
CID 712024

Frequently Asked Questions

What is the IUPAC name of [4-[(ethylcarbamothioylhydrazinylidene)methyl]phenyl] 4-methoxybenzoate?
The IUPAC name of [4-[(ethylcarbamothioylhydrazinylidene)methyl]phenyl] 4-methoxybenzoate (CID 5006499) is [4-[(ethylcarbamothioylhydrazinylidene)methyl]phenyl] 4-methoxybenzoate.
What is the SMILES notation for [4-[(ethylcarbamothioylhydrazinylidene)methyl]phenyl] 4-methoxybenzoate?
The canonical SMILES for [4-[(ethylcarbamothioylhydrazinylidene)methyl]phenyl] 4-methoxybenzoate is CCNC(=S)NN=Cc1ccc(OC(=O)c2ccc(OC)cc2)cc1.
What is the InChIKey of [4-[(ethylcarbamothioylhydrazinylidene)methyl]phenyl] 4-methoxybenzoate?
The InChIKey is HOCDQQBOJLVTJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O3S/c1-3-19-18(25)21-20-12-13-4-8-16(9-5-13)24-17(22)14-6-10-15(23-2)11-7-14/h4-12H,3H2,1-2H3,(H2,19,21,25).
What are the key properties of [4-[(ethylcarbamothioylhydrazinylidene)methyl]phenyl] 4-methoxybenzoate?
[4-[(ethylcarbamothioylhydrazinylidene)methyl]phenyl] 4-methoxybenzoate has a molecular weight of 357.44 g/mol, XLogP of 2.73, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(ethylcarbamothioylhydrazinylidene)methyl]phenyl] 4-methoxybenzoate is sourced from PubChem (CID 5006499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).