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

C26H20FN3O3S — CID 5113976

IUPAC[1-[[(4-fluorophenyl)carbamothioylhydrazinylidene]methyl]naphthalen-2-yl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc3ccccc3c2C=NNC(=S)Nc2ccc(F)cc2)cc1
InChIInChI=1S/C26H20FN3O3S/c1-32-21-13-6-18(7-14-21)25(31)33-24-15-8-17-4-2-3-5-22(17)23(24)16-28-30-26(34)29-20-11-9-19(27)10-12-20/h2-16H,1H3,(H2,29,30,34)
InChIKeyUSFRWSHPNQRXES-UHFFFAOYSA-N
MW473.53 g/mol
LogP5.53
Rot. Bonds6

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

[1-[[(4-fluorophenyl)carbamothioylhydrazinylidene]methyl]naphthalen-2-yl] 4-methoxybenzoate (PubChem CID 5113976) has the molecular formula C26H20FN3O3S and a molecular weight of 473.53 g/mol. Its IUPAC name is [1-[[(4-fluorophenyl)carbamothioylhydrazinylidene]methyl]naphthalen-2-yl] 4-methoxybenzoate.

Molecular Properties

Compound Name[1-[[(4-fluorophenyl)carbamothioylhydrazinylidene]methyl]naphthalen-2-yl] 4-methoxybenzoate
PubChem CID5113976
Molecular FormulaC26H20FN3O3S
Molecular Weight473.53 g/mol
Exact Mass473.12
IUPAC Name[1-[[(4-fluorophenyl)carbamothioylhydrazinylidene]methyl]naphthalen-2-yl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc3ccccc3c2C=NNC(=S)Nc2ccc(F)cc2)cc1
InChIInChI=1S/C26H20FN3O3S/c1-32-21-13-6-18(7-14-21)25(31)33-24-15-8-17-4-2-3-5-22(17)23(24)16-28-30-26(34)29-20-11-9-19(27)10-12-20/h2-16H,1H3,(H2,29,30,34)
InChIKeyUSFRWSHPNQRXES-UHFFFAOYSA-N
XLogP5.53
TPSA71.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.53
LogP ≤ 55.53
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-[(phenylcarbamothioylhydrazinylidene)methyl]naphthalen-2-yl] 4-methoxybenzoate
CID 4585414
[1-[(Z)-[(3-chlorophenyl)carbamothioylhydrazinylidene]methyl]naphthalen-2-yl] 4-methoxybenzoate
CID 6270667
[1-[(Z)-[(4-methoxybenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 4-methoxybenzoate
CID 6186341
[1-[[[2-(4-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-methylbenzoate
CID 3684218
[1-[[(4-methylbenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 4-methoxybenzoate
CID 3871773
[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-[[[2-(4-fluorophenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate
CID 3361671
[1-[(Z)-[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-methylbenzoate
CID 6287750
[1-[(ethylcarbamothioylhydrazinylidene)methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate
CID 4643866
[1-[(Z)-[(2-iodobenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 4-methoxybenzoate
CID 6017514

Frequently Asked Questions

What is the IUPAC name of [1-[[(4-fluorophenyl)carbamothioylhydrazinylidene]methyl]naphthalen-2-yl] 4-methoxybenzoate?
The IUPAC name of [1-[[(4-fluorophenyl)carbamothioylhydrazinylidene]methyl]naphthalen-2-yl] 4-methoxybenzoate (CID 5113976) is [1-[[(4-fluorophenyl)carbamothioylhydrazinylidene]methyl]naphthalen-2-yl] 4-methoxybenzoate.
What is the SMILES notation for [1-[[(4-fluorophenyl)carbamothioylhydrazinylidene]methyl]naphthalen-2-yl] 4-methoxybenzoate?
The canonical SMILES for [1-[[(4-fluorophenyl)carbamothioylhydrazinylidene]methyl]naphthalen-2-yl] 4-methoxybenzoate is COc1ccc(C(=O)Oc2ccc3ccccc3c2C=NNC(=S)Nc2ccc(F)cc2)cc1.
What is the InChIKey of [1-[[(4-fluorophenyl)carbamothioylhydrazinylidene]methyl]naphthalen-2-yl] 4-methoxybenzoate?
The InChIKey is USFRWSHPNQRXES-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20FN3O3S/c1-32-21-13-6-18(7-14-21)25(31)33-24-15-8-17-4-2-3-5-22(17)23(24)16-28-30-26(34)29-20-11-9-19(27)10-12-20/h2-16H,1H3,(H2,29,30,34).
What are the key properties of [1-[[(4-fluorophenyl)carbamothioylhydrazinylidene]methyl]naphthalen-2-yl] 4-methoxybenzoate?
[1-[[(4-fluorophenyl)carbamothioylhydrazinylidene]methyl]naphthalen-2-yl] 4-methoxybenzoate has a molecular weight of 473.53 g/mol, XLogP of 5.53, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[(4-fluorophenyl)carbamothioylhydrazinylidene]methyl]naphthalen-2-yl] 4-methoxybenzoate is sourced from PubChem (CID 5113976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).