[2-methoxy-4-[[(3-methylphenyl)carbamothioylhydrazinylidene]methyl]phenyl] 4-ethoxybenzoate

C25H25N3O4S — CID 3748826

IUPAC[2-methoxy-4-[[(3-methylphenyl)carbamothioylhydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
SMILESCCOc1ccc(C(=O)Oc2ccc(C=NNC(=S)Nc3cccc(C)c3)cc2OC)cc1
InChIInChI=1S/C25H25N3O4S/c1-4-31-21-11-9-19(10-12-21)24(29)32-22-13-8-18(15-23(22)30-3)16-26-28-25(33)27-20-7-5-6-17(2)14-20/h5-16H,4H2,1-3H3,(H2,27,28,33)
InChIKeyNBSCYDKAVRWYBW-UHFFFAOYSA-N
MW463.56 g/mol
LogP4.94
Rot. Bonds8

About [2-methoxy-4-[[(3-methylphenyl)carbamothioylhydrazinylidene]methyl]phenyl] 4-ethoxybenzoate

[2-methoxy-4-[[(3-methylphenyl)carbamothioylhydrazinylidene]methyl]phenyl] 4-ethoxybenzoate (PubChem CID 3748826) has the molecular formula C25H25N3O4S and a molecular weight of 463.56 g/mol. Its IUPAC name is [2-methoxy-4-[[(3-methylphenyl)carbamothioylhydrazinylidene]methyl]phenyl] 4-ethoxybenzoate.

Molecular Properties

Compound Name[2-methoxy-4-[[(3-methylphenyl)carbamothioylhydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
PubChem CID3748826
Molecular FormulaC25H25N3O4S
Molecular Weight463.56 g/mol
Exact Mass463.16
IUPAC Name[2-methoxy-4-[[(3-methylphenyl)carbamothioylhydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
SMILESCCOc1ccc(C(=O)Oc2ccc(C=NNC(=S)Nc3cccc(C)c3)cc2OC)cc1
InChIInChI=1S/C25H25N3O4S/c1-4-31-21-11-9-19(10-12-21)24(29)32-22-13-8-18(15-23(22)30-3)16-26-28-25(33)27-20-7-5-6-17(2)14-20/h5-16H,4H2,1-3H3,(H2,27,28,33)
InChIKeyNBSCYDKAVRWYBW-UHFFFAOYSA-N
XLogP4.94
TPSA81.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.56
LogP ≤ 54.94
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

[2-methoxy-4-[[(3-methylphenyl)carbamothioylhydrazinylidene]methyl]phenyl] 3,4-dichlorobenzoate
CID 3697887
1-[(E)-(4-ethoxyphenyl)methylideneamino]-3-(3-methylphenyl)thiourea
CID 5332459
[2-ethoxy-4-[(Z)-[(3-methylbenzoyl)hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 6028058
[4-[[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-ethoxybenzoate
CID 3777566
[2-ethoxy-4-[(ethylcarbamothioylhydrazinylidene)methyl]phenyl] 4-ethoxybenzoate
CID 3346700
[4-[(phenylcarbamothioylhydrazinylidene)methyl]phenyl] 4-ethoxybenzoate
CID 5165136
[2-methoxy-4-[(E)-[[2-(2-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 45055235
[2-ethoxy-4-[[[3-[(4-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 126226015
[2-ethoxy-4-[[[3-[(4-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 126232851
4-ethoxy-3-methoxy-N-[(E)-[3-methoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
CID 126317421
[4-bromo-2-[(phenylcarbamothioylhydrazinylidene)methyl]phenyl] 4-ethoxybenzoate
CID 3300833
N'-[(Z)-(3-ethoxy-4-methoxyphenyl)methylideneamino]-N-(3-methylphenyl)oxamide
CID 8900943

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[[(3-methylphenyl)carbamothioylhydrazinylidene]methyl]phenyl] 4-ethoxybenzoate?
The IUPAC name of [2-methoxy-4-[[(3-methylphenyl)carbamothioylhydrazinylidene]methyl]phenyl] 4-ethoxybenzoate (CID 3748826) is [2-methoxy-4-[[(3-methylphenyl)carbamothioylhydrazinylidene]methyl]phenyl] 4-ethoxybenzoate.
What is the SMILES notation for [2-methoxy-4-[[(3-methylphenyl)carbamothioylhydrazinylidene]methyl]phenyl] 4-ethoxybenzoate?
The canonical SMILES for [2-methoxy-4-[[(3-methylphenyl)carbamothioylhydrazinylidene]methyl]phenyl] 4-ethoxybenzoate is CCOc1ccc(C(=O)Oc2ccc(C=NNC(=S)Nc3cccc(C)c3)cc2OC)cc1.
What is the InChIKey of [2-methoxy-4-[[(3-methylphenyl)carbamothioylhydrazinylidene]methyl]phenyl] 4-ethoxybenzoate?
The InChIKey is NBSCYDKAVRWYBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O4S/c1-4-31-21-11-9-19(10-12-21)24(29)32-22-13-8-18(15-23(22)30-3)16-26-28-25(33)27-20-7-5-6-17(2)14-20/h5-16H,4H2,1-3H3,(H2,27,28,33).
What are the key properties of [2-methoxy-4-[[(3-methylphenyl)carbamothioylhydrazinylidene]methyl]phenyl] 4-ethoxybenzoate?
[2-methoxy-4-[[(3-methylphenyl)carbamothioylhydrazinylidene]methyl]phenyl] 4-ethoxybenzoate has a molecular weight of 463.56 g/mol, XLogP of 4.94, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[[(3-methylphenyl)carbamothioylhydrazinylidene]methyl]phenyl] 4-ethoxybenzoate is sourced from PubChem (CID 3748826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).