[2-methoxy-4-[(E)-(propan-2-ylcarbamothioylhydrazinylidene)methyl]phenyl] 4-methylbenzenesulfonate

C19H23N3O4S2 — CID 6910935

IUPAC[2-methoxy-4-[(E)-(propan-2-ylcarbamothioylhydrazinylidene)methyl]phenyl] 4-methylbenzenesulfonate
SMILESCOc1cc(/C=N/NC(=S)NC(C)C)ccc1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H23N3O4S2/c1-13(2)21-19(27)22-20-12-15-7-10-17(18(11-15)25-4)26-28(23,24)16-8-5-14(3)6-9-16/h5-13H,1-4H3,(H2,21,22,27)/b20-12+
InChIKeyOWTZKPYRZOSGGK-UDWIEESQSA-N
MW421.54 g/mol
LogP2.98
Rot. Bonds7

About [2-methoxy-4-[(E)-(propan-2-ylcarbamothioylhydrazinylidene)methyl]phenyl] 4-methylbenzenesulfonate

[2-methoxy-4-[(E)-(propan-2-ylcarbamothioylhydrazinylidene)methyl]phenyl] 4-methylbenzenesulfonate (PubChem CID 6910935) has the molecular formula C19H23N3O4S2 and a molecular weight of 421.54 g/mol. Its IUPAC name is [2-methoxy-4-[(E)-(propan-2-ylcarbamothioylhydrazinylidene)methyl]phenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[2-methoxy-4-[(E)-(propan-2-ylcarbamothioylhydrazinylidene)methyl]phenyl] 4-methylbenzenesulfonate
PubChem CID6910935
Molecular FormulaC19H23N3O4S2
Molecular Weight421.54 g/mol
Exact Mass421.11
IUPAC Name[2-methoxy-4-[(E)-(propan-2-ylcarbamothioylhydrazinylidene)methyl]phenyl] 4-methylbenzenesulfonate
SMILESCOc1cc(/C=N/NC(=S)NC(C)C)ccc1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H23N3O4S2/c1-13(2)21-19(27)22-20-12-15-7-10-17(18(11-15)25-4)26-28(23,24)16-8-5-14(3)6-9-16/h5-13H,1-4H3,(H2,21,22,27)/b20-12+
InChIKeyOWTZKPYRZOSGGK-UDWIEESQSA-N
XLogP2.98
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 52.98
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': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[2-methoxy-4-[(propan-2-ylcarbamothioylhydrazinylidene)methyl]phenyl] 2,5-dimethylbenzenesulfonate
CID 4020384
[5-[(E)-(carbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate
CID 6872606
[4-[[(2-bromobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate
CID 3738570
1-[(3-hydroxy-4-methoxyphenyl)methylideneamino]-3-propan-2-ylthiourea
CID 4266602
[5-[(E)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate
CID 6872797
[4-[(carbamothioylhydrazinylidene)methyl]-2-ethoxyphenyl] 4-methylbenzenesulfonate
CID 3544367
1-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-propan-2-ylthiourea
CID 2387400
[4-[(E)-[[2-(4-ethylphenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate
CID 6907363
methyl 4-[[2-methoxy-4-[(E)-(propan-2-ylcarbamothioylhydrazinylidene)methyl]phenoxy]methyl]benzoate
CID 6904476
[4-[(Z)-[(2-hydroxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] benzenesulfonate
CID 6255411
[2-methoxy-4-[(E)-(methoxycarbonylhydrazinylidene)methyl]phenyl] 2,5-dimethylbenzenesulfonate
CID 6905767
[4-[(Z)-(carbamothioylhydrazinylidene)methyl]-2-chloro-6-methoxyphenyl] 4-methylbenzenesulfonate
CID 94830054

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[(E)-(propan-2-ylcarbamothioylhydrazinylidene)methyl]phenyl] 4-methylbenzenesulfonate?
The IUPAC name of [2-methoxy-4-[(E)-(propan-2-ylcarbamothioylhydrazinylidene)methyl]phenyl] 4-methylbenzenesulfonate (CID 6910935) is [2-methoxy-4-[(E)-(propan-2-ylcarbamothioylhydrazinylidene)methyl]phenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [2-methoxy-4-[(E)-(propan-2-ylcarbamothioylhydrazinylidene)methyl]phenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [2-methoxy-4-[(E)-(propan-2-ylcarbamothioylhydrazinylidene)methyl]phenyl] 4-methylbenzenesulfonate is COc1cc(/C=N/NC(=S)NC(C)C)ccc1OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [2-methoxy-4-[(E)-(propan-2-ylcarbamothioylhydrazinylidene)methyl]phenyl] 4-methylbenzenesulfonate?
The InChIKey is OWTZKPYRZOSGGK-UDWIEESQSA-N. The full InChI is InChI=1S/C19H23N3O4S2/c1-13(2)21-19(27)22-20-12-15-7-10-17(18(11-15)25-4)26-28(23,24)16-8-5-14(3)6-9-16/h5-13H,1-4H3,(H2,21,22,27)/b20-12+.
What are the key properties of [2-methoxy-4-[(E)-(propan-2-ylcarbamothioylhydrazinylidene)methyl]phenyl] 4-methylbenzenesulfonate?
[2-methoxy-4-[(E)-(propan-2-ylcarbamothioylhydrazinylidene)methyl]phenyl] 4-methylbenzenesulfonate has a molecular weight of 421.54 g/mol, XLogP of 2.98, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[(E)-(propan-2-ylcarbamothioylhydrazinylidene)methyl]phenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 6910935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).