[4-[(Z)-[(3,4-dimethoxyphenyl)carbamothioylhydrazinylidene]methyl]-2-methoxyphenyl] acetate

C19H21N3O5S — CID 9216189

IUPAC[4-[(Z)-[(3,4-dimethoxyphenyl)carbamothioylhydrazinylidene]methyl]-2-methoxyphenyl] acetate
SMILESCOc1ccc(NC(=S)N/N=C\c2ccc(OC(C)=O)c(OC)c2)cc1OC
InChIInChI=1S/C19H21N3O5S/c1-12(23)27-16-7-5-13(9-17(16)25-3)11-20-22-19(28)21-14-6-8-15(24-2)18(10-14)26-4/h5-11H,1-4H3,(H2,21,22,28)/b20-11-
InChIKeyVENZMSYMGLMYKP-JAIQZWGSSA-N
MW403.46 g/mol
LogP2.96
Rot. Bonds7

About [4-[(Z)-[(3,4-dimethoxyphenyl)carbamothioylhydrazinylidene]methyl]-2-methoxyphenyl] acetate

[4-[(Z)-[(3,4-dimethoxyphenyl)carbamothioylhydrazinylidene]methyl]-2-methoxyphenyl] acetate (PubChem CID 9216189) has the molecular formula C19H21N3O5S and a molecular weight of 403.46 g/mol. Its IUPAC name is [4-[(Z)-[(3,4-dimethoxyphenyl)carbamothioylhydrazinylidene]methyl]-2-methoxyphenyl] acetate.

Molecular Properties

Compound Name[4-[(Z)-[(3,4-dimethoxyphenyl)carbamothioylhydrazinylidene]methyl]-2-methoxyphenyl] acetate
PubChem CID9216189
Molecular FormulaC19H21N3O5S
Molecular Weight403.46 g/mol
Exact Mass403.12
IUPAC Name[4-[(Z)-[(3,4-dimethoxyphenyl)carbamothioylhydrazinylidene]methyl]-2-methoxyphenyl] acetate
SMILESCOc1ccc(NC(=S)N/N=C\c2ccc(OC(C)=O)c(OC)c2)cc1OC
InChIInChI=1S/C19H21N3O5S/c1-12(23)27-16-7-5-13(9-17(16)25-3)11-20-22-19(28)21-14-6-8-15(24-2)18(10-14)26-4/h5-11H,1-4H3,(H2,21,22,28)/b20-11-
InChIKeyVENZMSYMGLMYKP-JAIQZWGSSA-N
XLogP2.96
TPSA90.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(3,4-dimethoxyphenyl)-3-[(3,4-dimethoxyphenyl)methylideneamino]thiourea
CID 3960208
[4-[(Z)-[(3-chloro-2-methylphenyl)carbamothioylhydrazinylidene]methyl]-2-methoxyphenyl] acetate
CID 9316261
1-[(4-bromophenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)thiourea
CID 4592343
1-(3,4-dimethoxyphenyl)-3-(pyridin-4-ylmethylideneamino)thiourea
CID 5110693
1-(3,4-dimethoxyphenyl)-3-[(4-ethylphenyl)methylideneamino]thiourea
CID 3393672
1-(3,4-dimethoxyphenyl)-3-[(3-fluorophenyl)methylideneamino]thiourea
CID 4241730
2-[2-methoxy-4-[(Z)-[(4-methoxyphenyl)carbamothioylhydrazinylidene]methyl]phenoxy]acetamide
CID 7933988
2-[2-methoxy-4-[(Z)-[(3-methoxyphenyl)carbamothioylhydrazinylidene]methyl]phenoxy]acetamide
CID 7965917
1-[(Z)-[4-(difluoromethoxy)phenyl]methylideneamino]-3-(3,4-dimethoxyphenyl)thiourea
CID 6255067
[4-[(Z)-(cyclohexanecarbonylhydrazinylidene)methyl]-2-methoxyphenyl] acetate
CID 5419986
1-(3,4-dimethoxyphenyl)-3-[(Z)-(2,3,4-trimethoxyphenyl)methylideneamino]thiourea
CID 6079549
[4-[[(3-chlorophenyl)carbamothioylhydrazinylidene]methyl]-2-methoxyphenyl] 2,4-dichlorobenzoate
CID 3642298

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-[(3,4-dimethoxyphenyl)carbamothioylhydrazinylidene]methyl]-2-methoxyphenyl] acetate?
The IUPAC name of [4-[(Z)-[(3,4-dimethoxyphenyl)carbamothioylhydrazinylidene]methyl]-2-methoxyphenyl] acetate (CID 9216189) is [4-[(Z)-[(3,4-dimethoxyphenyl)carbamothioylhydrazinylidene]methyl]-2-methoxyphenyl] acetate.
What is the SMILES notation for [4-[(Z)-[(3,4-dimethoxyphenyl)carbamothioylhydrazinylidene]methyl]-2-methoxyphenyl] acetate?
The canonical SMILES for [4-[(Z)-[(3,4-dimethoxyphenyl)carbamothioylhydrazinylidene]methyl]-2-methoxyphenyl] acetate is COc1ccc(NC(=S)N/N=C\c2ccc(OC(C)=O)c(OC)c2)cc1OC.
What is the InChIKey of [4-[(Z)-[(3,4-dimethoxyphenyl)carbamothioylhydrazinylidene]methyl]-2-methoxyphenyl] acetate?
The InChIKey is VENZMSYMGLMYKP-JAIQZWGSSA-N. The full InChI is InChI=1S/C19H21N3O5S/c1-12(23)27-16-7-5-13(9-17(16)25-3)11-20-22-19(28)21-14-6-8-15(24-2)18(10-14)26-4/h5-11H,1-4H3,(H2,21,22,28)/b20-11-.
What are the key properties of [4-[(Z)-[(3,4-dimethoxyphenyl)carbamothioylhydrazinylidene]methyl]-2-methoxyphenyl] acetate?
[4-[(Z)-[(3,4-dimethoxyphenyl)carbamothioylhydrazinylidene]methyl]-2-methoxyphenyl] acetate has a molecular weight of 403.46 g/mol, XLogP of 2.96, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-[(3,4-dimethoxyphenyl)carbamothioylhydrazinylidene]methyl]-2-methoxyphenyl] acetate is sourced from PubChem (CID 9216189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).