[4-[(Z)-(ethylcarbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] benzoate

C18H19N3O3S — CID 6007667

IUPAC[4-[(Z)-(ethylcarbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] benzoate
SMILESCCNC(=S)N/N=C\c1ccc(OC(=O)c2ccccc2)c(OC)c1
InChIInChI=1S/C18H19N3O3S/c1-3-19-18(25)21-20-12-13-9-10-15(16(11-13)23-2)24-17(22)14-7-5-4-6-8-14/h4-12H,3H2,1-2H3,(H2,19,21,25)/b20-12-
InChIKeyZIPPNSOGUZYTHN-NDENLUEZSA-N
MW357.44 g/mol
LogP2.73
Rot. Bonds6

About [4-[(Z)-(ethylcarbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] benzoate

[4-[(Z)-(ethylcarbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] benzoate (PubChem CID 6007667) has the molecular formula C18H19N3O3S and a molecular weight of 357.44 g/mol. Its IUPAC name is [4-[(Z)-(ethylcarbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] benzoate.

Molecular Properties

Compound Name[4-[(Z)-(ethylcarbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] benzoate
PubChem CID6007667
Molecular FormulaC18H19N3O3S
Molecular Weight357.44 g/mol
Exact Mass357.11
IUPAC Name[4-[(Z)-(ethylcarbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] benzoate
SMILESCCNC(=S)N/N=C\c1ccc(OC(=O)c2ccccc2)c(OC)c1
InChIInChI=1S/C18H19N3O3S/c1-3-19-18(25)21-20-12-13-9-10-15(16(11-13)23-2)24-17(22)14-7-5-4-6-8-14/h4-12H,3H2,1-2H3,(H2,19,21,25)/b20-12-
InChIKeyZIPPNSOGUZYTHN-NDENLUEZSA-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'}

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Related Compounds

[4-[(ethylcarbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] benzoate
CID 4091558
[4-[(ethylcarbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] 3,5-dimethoxybenzoate
CID 3968438
1-[(3,4-dimethoxyphenyl)methylideneamino]-3-ethylthiourea
CID 4196371
[4-[(benzylcarbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] 4-fluorobenzoate
CID 4240915
[2-ethoxy-4-[(ethylcarbamothioylhydrazinylidene)methyl]phenyl] 4-ethoxybenzoate
CID 3346700
[5-[(Z)-(carbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] benzoate
CID 5416169
4-[[4-[(Z)-(ethylcarbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]methyl]benzoic acid
CID 6068565
[2-methoxy-4-[[(4-methylphenyl)hydrazinylidene]methyl]phenyl] benzoate
CID 110840980
[4-[[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] benzoate
CID 4255849
[4-[(Z)-[(3,5-dihydroxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] benzoate
CID 26871357
[1-[(ethylcarbamothioylhydrazinylidene)methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate
CID 4643866
[2-methoxy-4-[(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] benzoate
CID 4011068

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-(ethylcarbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] benzoate?
The IUPAC name of [4-[(Z)-(ethylcarbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] benzoate (CID 6007667) is [4-[(Z)-(ethylcarbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] benzoate.
What is the SMILES notation for [4-[(Z)-(ethylcarbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] benzoate?
The canonical SMILES for [4-[(Z)-(ethylcarbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] benzoate is CCNC(=S)N/N=C\c1ccc(OC(=O)c2ccccc2)c(OC)c1.
What is the InChIKey of [4-[(Z)-(ethylcarbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] benzoate?
The InChIKey is ZIPPNSOGUZYTHN-NDENLUEZSA-N. The full InChI is InChI=1S/C18H19N3O3S/c1-3-19-18(25)21-20-12-13-9-10-15(16(11-13)23-2)24-17(22)14-7-5-4-6-8-14/h4-12H,3H2,1-2H3,(H2,19,21,25)/b20-12-.
What are the key properties of [4-[(Z)-(ethylcarbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] benzoate?
[4-[(Z)-(ethylcarbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] benzoate 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-[(Z)-(ethylcarbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] benzoate is sourced from PubChem (CID 6007667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).