[1-[(ethylcarbamothioylhydrazinylidene)methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate

C23H23N3O4S — CID 4643866

IUPAC[1-[(ethylcarbamothioylhydrazinylidene)methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate
SMILESCCNC(=S)NN=Cc1c(OC(=O)c2ccc(OC)c(OC)c2)ccc2ccccc12
InChIInChI=1S/C23H23N3O4S/c1-4-24-23(31)26-25-14-18-17-8-6-5-7-15(17)9-11-19(18)30-22(27)16-10-12-20(28-2)21(13-16)29-3/h5-14H,4H2,1-3H3,(H2,24,26,31)
InChIKeyKFECDWJTFDFDCP-UHFFFAOYSA-N
MW437.52 g/mol
LogP3.89
Rot. Bonds7

About [1-[(ethylcarbamothioylhydrazinylidene)methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate

[1-[(ethylcarbamothioylhydrazinylidene)methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate (PubChem CID 4643866) has the molecular formula C23H23N3O4S and a molecular weight of 437.52 g/mol. Its IUPAC name is [1-[(ethylcarbamothioylhydrazinylidene)methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate.

Molecular Properties

Compound Name[1-[(ethylcarbamothioylhydrazinylidene)methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate
PubChem CID4643866
Molecular FormulaC23H23N3O4S
Molecular Weight437.52 g/mol
Exact Mass437.14
IUPAC Name[1-[(ethylcarbamothioylhydrazinylidene)methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate
SMILESCCNC(=S)NN=Cc1c(OC(=O)c2ccc(OC)c(OC)c2)ccc2ccccc12
InChIInChI=1S/C23H23N3O4S/c1-4-24-23(31)26-25-14-18-17-8-6-5-7-15(17)9-11-19(18)30-22(27)16-10-12-20(28-2)21(13-16)29-3/h5-14H,4H2,1-3H3,(H2,24,26,31)
InChIKeyKFECDWJTFDFDCP-UHFFFAOYSA-N
XLogP3.89
TPSA81.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.52
LogP ≤ 53.89
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

[1-[[[2-[(4-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate
CID 3845692
[1-[[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate
CID 4680181
[1-[[(2-fluorobenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate
CID 3352750
[1-[(Z)-[(2-bromobenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate
CID 6078451
[1-[(E)-(2-naphthalen-1-yloxypropanoylhydrazinylidene)methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate
CID 51060348
[1-[(benzenesulfonylhydrazinylidene)methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate
CID 3330292
[1-[[[2-(4-fluorophenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate
CID 3361671
[1-[(phenylcarbamothioylhydrazinylidene)methyl]naphthalen-2-yl] 4-methoxybenzoate
CID 4585414
[1-[(Z)-[[2-[(2-iodobenzoyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate
CID 6074751
[4-[(Z)-(ethylcarbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] benzoate
CID 6007667
[4-[(ethylcarbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] benzoate
CID 4091558
[1-[(E)-[(3-nitrobenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate
CID 45054435

Frequently Asked Questions

What is the IUPAC name of [1-[(ethylcarbamothioylhydrazinylidene)methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate?
The IUPAC name of [1-[(ethylcarbamothioylhydrazinylidene)methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate (CID 4643866) is [1-[(ethylcarbamothioylhydrazinylidene)methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate.
What is the SMILES notation for [1-[(ethylcarbamothioylhydrazinylidene)methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate?
The canonical SMILES for [1-[(ethylcarbamothioylhydrazinylidene)methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate is CCNC(=S)NN=Cc1c(OC(=O)c2ccc(OC)c(OC)c2)ccc2ccccc12.
What is the InChIKey of [1-[(ethylcarbamothioylhydrazinylidene)methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate?
The InChIKey is KFECDWJTFDFDCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O4S/c1-4-24-23(31)26-25-14-18-17-8-6-5-7-15(17)9-11-19(18)30-22(27)16-10-12-20(28-2)21(13-16)29-3/h5-14H,4H2,1-3H3,(H2,24,26,31).
What are the key properties of [1-[(ethylcarbamothioylhydrazinylidene)methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate?
[1-[(ethylcarbamothioylhydrazinylidene)methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate has a molecular weight of 437.52 g/mol, XLogP of 3.89, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(ethylcarbamothioylhydrazinylidene)methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate is sourced from PubChem (CID 4643866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).