[1-[(phenylcarbamothioylhydrazinylidene)methyl]naphthalen-2-yl] 4-methoxybenzoate

C26H21N3O3S — CID 4585414

IUPAC[1-[(phenylcarbamothioylhydrazinylidene)methyl]naphthalen-2-yl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc3ccccc3c2C=NNC(=S)Nc2ccccc2)cc1
InChIInChI=1S/C26H21N3O3S/c1-31-21-14-11-19(12-15-21)25(30)32-24-16-13-18-7-5-6-10-22(18)23(24)17-27-29-26(33)28-20-8-3-2-4-9-20/h2-17H,1H3,(H2,28,29,33)
InChIKeyCTEZFGZXTLENOK-UHFFFAOYSA-N
MW455.54 g/mol
LogP5.39
Rot. Bonds6

About [1-[(phenylcarbamothioylhydrazinylidene)methyl]naphthalen-2-yl] 4-methoxybenzoate

[1-[(phenylcarbamothioylhydrazinylidene)methyl]naphthalen-2-yl] 4-methoxybenzoate (PubChem CID 4585414) has the molecular formula C26H21N3O3S and a molecular weight of 455.54 g/mol. Its IUPAC name is [1-[(phenylcarbamothioylhydrazinylidene)methyl]naphthalen-2-yl] 4-methoxybenzoate.

Molecular Properties

Compound Name[1-[(phenylcarbamothioylhydrazinylidene)methyl]naphthalen-2-yl] 4-methoxybenzoate
PubChem CID4585414
Molecular FormulaC26H21N3O3S
Molecular Weight455.54 g/mol
Exact Mass455.13
IUPAC Name[1-[(phenylcarbamothioylhydrazinylidene)methyl]naphthalen-2-yl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc3ccccc3c2C=NNC(=S)Nc2ccccc2)cc1
InChIInChI=1S/C26H21N3O3S/c1-31-21-14-11-19(12-15-21)25(30)32-24-16-13-18-7-5-6-10-22(18)23(24)17-27-29-26(33)28-20-8-3-2-4-9-20/h2-17H,1H3,(H2,28,29,33)
InChIKeyCTEZFGZXTLENOK-UHFFFAOYSA-N
XLogP5.39
TPSA71.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.54
LogP ≤ 55.39
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

[1-[(Z)-[(4-fluorophenyl)carbamothioylhydrazinylidene]methyl]naphthalen-2-yl] 4-methoxybenzoate
CID 6274028
[1-[[(4-fluorophenyl)carbamothioylhydrazinylidene]methyl]naphthalen-2-yl] 4-methoxybenzoate
CID 5113976
[1-[(Z)-[(3-chlorophenyl)carbamothioylhydrazinylidene]methyl]naphthalen-2-yl] 4-methoxybenzoate
CID 6270667
[1-[[[2-(4-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-methylbenzoate
CID 3684218
[1-[(Z)-[(4-methoxybenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 4-methoxybenzoate
CID 6186341
[1-[[(4-methylbenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 4-methoxybenzoate
CID 3871773
[1-[(Z)-[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-methylbenzoate
CID 6287750
[1-[[(3-methylbenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 4-methoxybenzoate
CID 3714949
[1-[[[2-(2-methylphenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-methoxybenzoate
CID 3422848
[1-[(ethylcarbamothioylhydrazinylidene)methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate
CID 4643866
[1-[(Z)-[(2-iodobenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 4-methoxybenzoate
CID 6017514
[1-[[[2-(4-ethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-methylbenzoate
CID 3749642

Frequently Asked Questions

What is the IUPAC name of [1-[(phenylcarbamothioylhydrazinylidene)methyl]naphthalen-2-yl] 4-methoxybenzoate?
The IUPAC name of [1-[(phenylcarbamothioylhydrazinylidene)methyl]naphthalen-2-yl] 4-methoxybenzoate (CID 4585414) is [1-[(phenylcarbamothioylhydrazinylidene)methyl]naphthalen-2-yl] 4-methoxybenzoate.
What is the SMILES notation for [1-[(phenylcarbamothioylhydrazinylidene)methyl]naphthalen-2-yl] 4-methoxybenzoate?
The canonical SMILES for [1-[(phenylcarbamothioylhydrazinylidene)methyl]naphthalen-2-yl] 4-methoxybenzoate is COc1ccc(C(=O)Oc2ccc3ccccc3c2C=NNC(=S)Nc2ccccc2)cc1.
What is the InChIKey of [1-[(phenylcarbamothioylhydrazinylidene)methyl]naphthalen-2-yl] 4-methoxybenzoate?
The InChIKey is CTEZFGZXTLENOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3O3S/c1-31-21-14-11-19(12-15-21)25(30)32-24-16-13-18-7-5-6-10-22(18)23(24)17-27-29-26(33)28-20-8-3-2-4-9-20/h2-17H,1H3,(H2,28,29,33).
What are the key properties of [1-[(phenylcarbamothioylhydrazinylidene)methyl]naphthalen-2-yl] 4-methoxybenzoate?
[1-[(phenylcarbamothioylhydrazinylidene)methyl]naphthalen-2-yl] 4-methoxybenzoate has a molecular weight of 455.54 g/mol, XLogP of 5.39, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(phenylcarbamothioylhydrazinylidene)methyl]naphthalen-2-yl] 4-methoxybenzoate is sourced from PubChem (CID 4585414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).