2-[4-[(Z)-(1,3-benzodioxol-5-ylmethylcarbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]acetamide

C19H20N4O5S — CID 9212722

IUPAC2-[4-[(Z)-(1,3-benzodioxol-5-ylmethylcarbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]acetamide
SMILESCOc1cc(/C=N\NC(=S)NCc2ccc3c(c2)OCO3)ccc1OCC(N)=O
InChIInChI=1S/C19H20N4O5S/c1-25-16-6-13(3-4-14(16)26-10-18(20)24)9-22-23-19(29)21-8-12-2-5-15-17(7-12)28-11-27-15/h2-7,9H,8,10-11H2,1H3,(H2,20,24)(H2,21,23,29)/b22-9-
InChIKeyZWFMWZFUSSWFCF-AFPJDJCSSA-N
MW416.46 g/mol
LogP1.29
Rot. Bonds8

About 2-[4-[(Z)-(1,3-benzodioxol-5-ylmethylcarbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]acetamide

2-[4-[(Z)-(1,3-benzodioxol-5-ylmethylcarbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]acetamide (PubChem CID 9212722) has the molecular formula C19H20N4O5S and a molecular weight of 416.46 g/mol. Its IUPAC name is 2-[4-[(Z)-(1,3-benzodioxol-5-ylmethylcarbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]acetamide.

Molecular Properties

Compound Name2-[4-[(Z)-(1,3-benzodioxol-5-ylmethylcarbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]acetamide
PubChem CID9212722
Molecular FormulaC19H20N4O5S
Molecular Weight416.46 g/mol
Exact Mass416.12
IUPAC Name2-[4-[(Z)-(1,3-benzodioxol-5-ylmethylcarbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]acetamide
SMILESCOc1cc(/C=N\NC(=S)NCc2ccc3c(c2)OCO3)ccc1OCC(N)=O
InChIInChI=1S/C19H20N4O5S/c1-25-16-6-13(3-4-14(16)26-10-18(20)24)9-22-23-19(29)21-8-12-2-5-15-17(7-12)28-11-27-15/h2-7,9H,8,10-11H2,1H3,(H2,20,24)(H2,21,23,29)/b22-9-
InChIKeyZWFMWZFUSSWFCF-AFPJDJCSSA-N
XLogP1.29
TPSA116.43 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.46
LogP ≤ 51.29
H-Bond Donors ≤ 53
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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[4-[(1,3-benzodioxol-5-ylmethylamino)methyl]-2-methoxyphenoxy]acetamide;hydrochloride
CID 2997355
N-(1,3-benzodioxol-5-ylmethylideneamino)-2-(3,4-dimethoxyphenyl)acetamide
CID 4118668
2-(1,3-benzodioxol-5-yl)-N-[(Z)-(4-ethoxy-3-methoxyphenyl)methylideneamino]acetamide
CID 126054556
N-(1,3-benzodioxol-5-ylmethyl)-N'-[(Z)-[4-[2-(3,4-dichloroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]oxamide
CID 126169650
2-[4-[(carbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]acetamide
CID 57363037
2-[4-[(Z)-[(4-fluorophenyl)methylcarbamothioylhydrazinylidene]methyl]-2,6-dimethoxyphenoxy]acetamide
CID 8871416
N-(1,3-benzodioxol-5-ylmethyl)-N'-[(Z)-[3-methoxy-4-[2-(3-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
CID 126163933
2-[4-[(Z)-(benzylcarbamothioylhydrazinylidene)methyl]-2,6-dimethoxyphenoxy]acetamide
CID 8826313
2-[2-methoxy-4-[(Z)-[(4-methoxyphenyl)carbamothioylhydrazinylidene]methyl]phenoxy]acetamide
CID 7933988
1-(1,3-benzodioxol-5-ylmethyl)-3-[(E)-(3,4-dihydroxyphenyl)methylideneamino]thiourea
CID 135577103
N-(1,3-benzodioxol-5-ylmethyl)-N'-[(3,4,5-trimethoxyphenyl)methylideneamino]oxamide
CID 3127479
ethyl 2-[4-[(Z)-[[2-(1,3-benzodioxole-5-carbonylamino)acetyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetate
CID 6080791

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(Z)-(1,3-benzodioxol-5-ylmethylcarbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]acetamide?
The IUPAC name of 2-[4-[(Z)-(1,3-benzodioxol-5-ylmethylcarbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]acetamide (CID 9212722) is 2-[4-[(Z)-(1,3-benzodioxol-5-ylmethylcarbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]acetamide.
What is the SMILES notation for 2-[4-[(Z)-(1,3-benzodioxol-5-ylmethylcarbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]acetamide?
The canonical SMILES for 2-[4-[(Z)-(1,3-benzodioxol-5-ylmethylcarbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]acetamide is COc1cc(/C=N\NC(=S)NCc2ccc3c(c2)OCO3)ccc1OCC(N)=O.
What is the InChIKey of 2-[4-[(Z)-(1,3-benzodioxol-5-ylmethylcarbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]acetamide?
The InChIKey is ZWFMWZFUSSWFCF-AFPJDJCSSA-N. The full InChI is InChI=1S/C19H20N4O5S/c1-25-16-6-13(3-4-14(16)26-10-18(20)24)9-22-23-19(29)21-8-12-2-5-15-17(7-12)28-11-27-15/h2-7,9H,8,10-11H2,1H3,(H2,20,24)(H2,21,23,29)/b22-9-.
What are the key properties of 2-[4-[(Z)-(1,3-benzodioxol-5-ylmethylcarbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]acetamide?
2-[4-[(Z)-(1,3-benzodioxol-5-ylmethylcarbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]acetamide has a molecular weight of 416.46 g/mol, XLogP of 1.29, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(Z)-(1,3-benzodioxol-5-ylmethylcarbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]acetamide is sourced from PubChem (CID 9212722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).