methyl 4-[[2-[(Z)-(propan-2-ylcarbamothioylhydrazinylidene)methyl]phenoxy]methyl]benzoate

C20H23N3O3S — CID 7934580

IUPACmethyl 4-[[2-[(Z)-(propan-2-ylcarbamothioylhydrazinylidene)methyl]phenoxy]methyl]benzoate
SMILESCOC(=O)c1ccc(COc2ccccc2/C=N\NC(=S)NC(C)C)cc1
InChIInChI=1S/C20H23N3O3S/c1-14(2)22-20(27)23-21-12-17-6-4-5-7-18(17)26-13-15-8-10-16(11-9-15)19(24)25-3/h4-12,14H,13H2,1-3H3,(H2,22,23,27)/b21-12-
InChIKeyGINUJENHBSVQTG-MTJSOVHGSA-N
MW385.49 g/mol
LogP3.26
Rot. Bonds7

About methyl 4-[[2-[(Z)-(propan-2-ylcarbamothioylhydrazinylidene)methyl]phenoxy]methyl]benzoate

methyl 4-[[2-[(Z)-(propan-2-ylcarbamothioylhydrazinylidene)methyl]phenoxy]methyl]benzoate (PubChem CID 7934580) has the molecular formula C20H23N3O3S and a molecular weight of 385.49 g/mol. Its IUPAC name is methyl 4-[[2-[(Z)-(propan-2-ylcarbamothioylhydrazinylidene)methyl]phenoxy]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[(Z)-(propan-2-ylcarbamothioylhydrazinylidene)methyl]phenoxy]methyl]benzoate
PubChem CID7934580
Molecular FormulaC20H23N3O3S
Molecular Weight385.49 g/mol
Exact Mass385.15
IUPAC Namemethyl 4-[[2-[(Z)-(propan-2-ylcarbamothioylhydrazinylidene)methyl]phenoxy]methyl]benzoate
SMILESCOC(=O)c1ccc(COc2ccccc2/C=N\NC(=S)NC(C)C)cc1
InChIInChI=1S/C20H23N3O3S/c1-14(2)22-20(27)23-21-12-17-6-4-5-7-18(17)26-13-15-8-10-16(11-9-15)19(24)25-3/h4-12,14H,13H2,1-3H3,(H2,22,23,27)/b21-12-
InChIKeyGINUJENHBSVQTG-MTJSOVHGSA-N
XLogP3.26
TPSA71.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 53.26
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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze methyl 4-[[2-[(Z)-(propan-2-ylcarbamothioylhydrazinylidene)methyl]phenoxy]methyl]benzoate with MolForge

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Related Compounds

methyl 4-[[2-[(Z)-(ethylcarbamothioylhydrazinylidene)methyl]phenoxy]methyl]benzoate
CID 7986305
methyl 4-[[2-[(methoxycarbonylhydrazinylidene)methyl]phenoxy]methyl]benzoate
CID 2590045
methyl 4-[[2-[(carbamoylhydrazinylidene)methyl]phenoxy]methyl]benzoate
CID 2165957
methyl 4-[[2-methoxy-4-[(E)-(propan-2-ylcarbamothioylhydrazinylidene)methyl]phenoxy]methyl]benzoate
CID 6904476
methyl 4-[[2-[(E)-(pyridine-3-carbonylhydrazinylidene)methyl]phenoxy]methyl]benzoate
CID 6906959
methyl 4-[[2-[(Z)-[[4-[(4-tert-butylphenoxy)methyl]benzoyl]hydrazinylidene]methyl]phenoxy]methyl]benzoate
CID 6057527
methyl 4-[[2-[(E)-[[4-[(4-chlorophenyl)methoxy]benzoyl]hydrazinylidene]methyl]phenoxy]methyl]benzoate
CID 51060766
4-[(2Z)-2-[[2-[(4-methoxycarbonylphenyl)methoxy]phenyl]methylidene]hydrazinyl]benzoate
CID 8893950
methyl 4-[(propan-2-ylcarbamothioylhydrazinylidene)methyl]benzoate
CID 2398118
1-methyl-3-[(E)-(2-phenylmethoxyphenyl)methylideneamino]thiourea
CID 7575217
1-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-propan-2-ylthiourea
CID 135676076
1-methyl-3-[(2-phenylmethoxyphenyl)methylideneamino]thiourea
CID 4159494

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[(Z)-(propan-2-ylcarbamothioylhydrazinylidene)methyl]phenoxy]methyl]benzoate?
The IUPAC name of methyl 4-[[2-[(Z)-(propan-2-ylcarbamothioylhydrazinylidene)methyl]phenoxy]methyl]benzoate (CID 7934580) is methyl 4-[[2-[(Z)-(propan-2-ylcarbamothioylhydrazinylidene)methyl]phenoxy]methyl]benzoate.
What is the SMILES notation for methyl 4-[[2-[(Z)-(propan-2-ylcarbamothioylhydrazinylidene)methyl]phenoxy]methyl]benzoate?
The canonical SMILES for methyl 4-[[2-[(Z)-(propan-2-ylcarbamothioylhydrazinylidene)methyl]phenoxy]methyl]benzoate is COC(=O)c1ccc(COc2ccccc2/C=N\NC(=S)NC(C)C)cc1.
What is the InChIKey of methyl 4-[[2-[(Z)-(propan-2-ylcarbamothioylhydrazinylidene)methyl]phenoxy]methyl]benzoate?
The InChIKey is GINUJENHBSVQTG-MTJSOVHGSA-N. The full InChI is InChI=1S/C20H23N3O3S/c1-14(2)22-20(27)23-21-12-17-6-4-5-7-18(17)26-13-15-8-10-16(11-9-15)19(24)25-3/h4-12,14H,13H2,1-3H3,(H2,22,23,27)/b21-12-.
What are the key properties of methyl 4-[[2-[(Z)-(propan-2-ylcarbamothioylhydrazinylidene)methyl]phenoxy]methyl]benzoate?
methyl 4-[[2-[(Z)-(propan-2-ylcarbamothioylhydrazinylidene)methyl]phenoxy]methyl]benzoate has a molecular weight of 385.49 g/mol, XLogP of 3.26, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[(Z)-(propan-2-ylcarbamothioylhydrazinylidene)methyl]phenoxy]methyl]benzoate is sourced from PubChem (CID 7934580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).