[2-(4-methylanilino)-2-oxoethyl] 4-[(E)-(prop-2-enylcarbamothioylhydrazinylidene)methyl]benzoate

C21H22N4O3S — CID 126219491

IUPAC[2-(4-methylanilino)-2-oxoethyl] 4-[(E)-(prop-2-enylcarbamothioylhydrazinylidene)methyl]benzoate
SMILESC=CCNC(=S)N/N=C/c1ccc(C(=O)OCC(=O)Nc2ccc(C)cc2)cc1
InChIInChI=1S/C21H22N4O3S/c1-3-12-22-21(29)25-23-13-16-6-8-17(9-7-16)20(27)28-14-19(26)24-18-10-4-15(2)5-11-18/h3-11,13H,1,12,14H2,2H3,(H,24,26)(H2,22,25,29)/b23-13+
InChIKeySGKLMTIHSXCOBA-YDZHTSKRSA-N
MW410.50 g/mol
LogP2.77
Rot. Bonds8

About [2-(4-methylanilino)-2-oxoethyl] 4-[(E)-(prop-2-enylcarbamothioylhydrazinylidene)methyl]benzoate

[2-(4-methylanilino)-2-oxoethyl] 4-[(E)-(prop-2-enylcarbamothioylhydrazinylidene)methyl]benzoate (PubChem CID 126219491) has the molecular formula C21H22N4O3S and a molecular weight of 410.50 g/mol. Its IUPAC name is [2-(4-methylanilino)-2-oxoethyl] 4-[(E)-(prop-2-enylcarbamothioylhydrazinylidene)methyl]benzoate.

Molecular Properties

Compound Name[2-(4-methylanilino)-2-oxoethyl] 4-[(E)-(prop-2-enylcarbamothioylhydrazinylidene)methyl]benzoate
PubChem CID126219491
Molecular FormulaC21H22N4O3S
Molecular Weight410.50 g/mol
Exact Mass410.14
IUPAC Name[2-(4-methylanilino)-2-oxoethyl] 4-[(E)-(prop-2-enylcarbamothioylhydrazinylidene)methyl]benzoate
SMILESC=CCNC(=S)N/N=C/c1ccc(C(=O)OCC(=O)Nc2ccc(C)cc2)cc1
InChIInChI=1S/C21H22N4O3S/c1-3-12-22-21(29)25-23-13-16-6-8-17(9-7-16)20(27)28-14-19(26)24-18-10-4-15(2)5-11-18/h3-11,13H,1,12,14H2,2H3,(H,24,26)(H2,22,25,29)/b23-13+
InChIKeySGKLMTIHSXCOBA-YDZHTSKRSA-N
XLogP2.77
TPSA91.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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

4-[(E)-(prop-2-enylcarbamothioylhydrazinylidene)methyl]benzoic acid
CID 6868487
2-[4-[(Z)-(ethylcarbamothioylhydrazinylidene)methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 5453155
N'-[(4-methylphenyl)methylideneamino]-N-prop-2-enylpropanediamide
CID 4161729
4-[[2-[(Z)-(4-methylphenyl)methylideneamino]oxyacetyl]amino]benzamide
CID 7705350
[2-(4-methylanilino)-2-oxoethyl] 4-cyanobenzoate
CID 2592589
N-(3-chlorophenyl)-2-[2-methoxy-4-[(E)-(prop-2-enylcarbamothioylhydrazinylidene)methyl]phenoxy]acetamide
CID 110341240
2-[2-chloro-4-[(ethylcarbamothioylhydrazinylidene)methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 4045866
1-[(E)-(4-butoxyphenyl)methylideneamino]-3-prop-2-enylthiourea
CID 6910866
[2-(4-acetamidoanilino)-2-oxoethyl] 4-acetamidobenzoate
CID 7654344
[2-[4-(4-methylphenoxy)anilino]-2-oxoethyl] 4-aminobenzoate
CID 7781322
1-prop-2-enyl-3-[(E)-pyridin-4-ylmethylideneamino]thiourea
CID 7694999
4-chloro-N-[(Z)-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
CID 96886328

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylanilino)-2-oxoethyl] 4-[(E)-(prop-2-enylcarbamothioylhydrazinylidene)methyl]benzoate?
The IUPAC name of [2-(4-methylanilino)-2-oxoethyl] 4-[(E)-(prop-2-enylcarbamothioylhydrazinylidene)methyl]benzoate (CID 126219491) is [2-(4-methylanilino)-2-oxoethyl] 4-[(E)-(prop-2-enylcarbamothioylhydrazinylidene)methyl]benzoate.
What is the SMILES notation for [2-(4-methylanilino)-2-oxoethyl] 4-[(E)-(prop-2-enylcarbamothioylhydrazinylidene)methyl]benzoate?
The canonical SMILES for [2-(4-methylanilino)-2-oxoethyl] 4-[(E)-(prop-2-enylcarbamothioylhydrazinylidene)methyl]benzoate is C=CCNC(=S)N/N=C/c1ccc(C(=O)OCC(=O)Nc2ccc(C)cc2)cc1.
What is the InChIKey of [2-(4-methylanilino)-2-oxoethyl] 4-[(E)-(prop-2-enylcarbamothioylhydrazinylidene)methyl]benzoate?
The InChIKey is SGKLMTIHSXCOBA-YDZHTSKRSA-N. The full InChI is InChI=1S/C21H22N4O3S/c1-3-12-22-21(29)25-23-13-16-6-8-17(9-7-16)20(27)28-14-19(26)24-18-10-4-15(2)5-11-18/h3-11,13H,1,12,14H2,2H3,(H,24,26)(H2,22,25,29)/b23-13+.
What are the key properties of [2-(4-methylanilino)-2-oxoethyl] 4-[(E)-(prop-2-enylcarbamothioylhydrazinylidene)methyl]benzoate?
[2-(4-methylanilino)-2-oxoethyl] 4-[(E)-(prop-2-enylcarbamothioylhydrazinylidene)methyl]benzoate has a molecular weight of 410.50 g/mol, XLogP of 2.77, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylanilino)-2-oxoethyl] 4-[(E)-(prop-2-enylcarbamothioylhydrazinylidene)methyl]benzoate is sourced from PubChem (CID 126219491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).