[4-[(phenylcarbamothioylhydrazinylidene)methyl]phenyl] 4-tert-butylbenzoate

C25H25N3O2S — CID 3128400

IUPAC[4-[(phenylcarbamothioylhydrazinylidene)methyl]phenyl] 4-tert-butylbenzoate
SMILESCC(C)(C)c1ccc(C(=O)Oc2ccc(C=NNC(=S)Nc3ccccc3)cc2)cc1
InChIInChI=1S/C25H25N3O2S/c1-25(2,3)20-13-11-19(12-14-20)23(29)30-22-15-9-18(10-16-22)17-26-28-24(31)27-21-7-5-4-6-8-21/h4-17H,1-3H3,(H2,27,28,31)
InChIKeyZBAQJLCOJTVOJR-UHFFFAOYSA-N
MW431.56 g/mol
LogP5.52
Rot. Bonds5

About [4-[(phenylcarbamothioylhydrazinylidene)methyl]phenyl] 4-tert-butylbenzoate

[4-[(phenylcarbamothioylhydrazinylidene)methyl]phenyl] 4-tert-butylbenzoate (PubChem CID 3128400) has the molecular formula C25H25N3O2S and a molecular weight of 431.56 g/mol. Its IUPAC name is [4-[(phenylcarbamothioylhydrazinylidene)methyl]phenyl] 4-tert-butylbenzoate.

Molecular Properties

Compound Name[4-[(phenylcarbamothioylhydrazinylidene)methyl]phenyl] 4-tert-butylbenzoate
PubChem CID3128400
Molecular FormulaC25H25N3O2S
Molecular Weight431.56 g/mol
Exact Mass431.17
IUPAC Name[4-[(phenylcarbamothioylhydrazinylidene)methyl]phenyl] 4-tert-butylbenzoate
SMILESCC(C)(C)c1ccc(C(=O)Oc2ccc(C=NNC(=S)Nc3ccccc3)cc2)cc1
InChIInChI=1S/C25H25N3O2S/c1-25(2,3)20-13-11-19(12-14-20)23(29)30-22-15-9-18(10-16-22)17-26-28-24(31)27-21-7-5-4-6-8-21/h4-17H,1-3H3,(H2,27,28,31)
InChIKeyZBAQJLCOJTVOJR-UHFFFAOYSA-N
XLogP5.52
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.56
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(phenylcarbamothioylhydrazinylidene)methyl]phenyl] 4-ethoxybenzoate
CID 5165136
[4-[(E)-[(4-tert-butylbenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 51062016
[4-[(phenylcarbamothioylhydrazinylidene)methyl]phenyl] 2-chlorobenzoate
CID 1117179
[4-[(Z)-[[(2R)-2-hydroxy-2-phenylacetyl]hydrazinylidene]methyl]phenyl] 4-tert-butylbenzoate
CID 7108196
[4-[[(2-hydroxybenzoyl)hydrazinylidene]methyl]phenyl] 4-tert-butylbenzoate
CID 3967331
[4-[(E)-[(2-anilino-2-oxoacetyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 51060761
[4-[[(2-anilino-2-oxoacetyl)hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 3848106
[4-[(E)-[(4-tert-butylbenzoyl)hydrazinylidene]methyl]phenyl] 4-propoxybenzoate
CID 51061973
methyl 4-[[2-[(2Z)-2-[(4-tert-butylphenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate
CID 133240897
[4-[(Z)-[(2-anilino-2-oxoacetyl)hydrazinylidene]methyl]phenyl] 3-methylbenzoate
CID 6185422
[4-[[[2-(4-methylanilino)acetyl]hydrazinylidene]methyl]phenyl] benzoate
CID 1202103
phenyl 4-tert-butylbenzoate
CID 733785

Frequently Asked Questions

What is the IUPAC name of [4-[(phenylcarbamothioylhydrazinylidene)methyl]phenyl] 4-tert-butylbenzoate?
The IUPAC name of [4-[(phenylcarbamothioylhydrazinylidene)methyl]phenyl] 4-tert-butylbenzoate (CID 3128400) is [4-[(phenylcarbamothioylhydrazinylidene)methyl]phenyl] 4-tert-butylbenzoate.
What is the SMILES notation for [4-[(phenylcarbamothioylhydrazinylidene)methyl]phenyl] 4-tert-butylbenzoate?
The canonical SMILES for [4-[(phenylcarbamothioylhydrazinylidene)methyl]phenyl] 4-tert-butylbenzoate is CC(C)(C)c1ccc(C(=O)Oc2ccc(C=NNC(=S)Nc3ccccc3)cc2)cc1.
What is the InChIKey of [4-[(phenylcarbamothioylhydrazinylidene)methyl]phenyl] 4-tert-butylbenzoate?
The InChIKey is ZBAQJLCOJTVOJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O2S/c1-25(2,3)20-13-11-19(12-14-20)23(29)30-22-15-9-18(10-16-22)17-26-28-24(31)27-21-7-5-4-6-8-21/h4-17H,1-3H3,(H2,27,28,31).
What are the key properties of [4-[(phenylcarbamothioylhydrazinylidene)methyl]phenyl] 4-tert-butylbenzoate?
[4-[(phenylcarbamothioylhydrazinylidene)methyl]phenyl] 4-tert-butylbenzoate has a molecular weight of 431.56 g/mol, XLogP of 5.52, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(phenylcarbamothioylhydrazinylidene)methyl]phenyl] 4-tert-butylbenzoate is sourced from PubChem (CID 3128400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).