N-(2-methoxyphenyl)-2-[4-[(E)-(phenylcarbamothioylhydrazinylidene)methyl]phenoxy]acetamide

C23H22N4O3S — CID 38052244

IUPACN-(2-methoxyphenyl)-2-[4-[(E)-(phenylcarbamothioylhydrazinylidene)methyl]phenoxy]acetamide
SMILESCOc1ccccc1NC(=O)COc1ccc(/C=N/NC(=S)Nc2ccccc2)cc1
InChIInChI=1S/C23H22N4O3S/c1-29-21-10-6-5-9-20(21)26-22(28)16-30-19-13-11-17(12-14-19)15-24-27-23(31)25-18-7-3-2-4-8-18/h2-15H,16H2,1H3,(H,26,28)(H2,25,27,31)/b24-15+
InChIKeyLKBNVSJNVDQSCU-BUVRLJJBSA-N
MW434.52 g/mol
LogP4.03
Rot. Bonds8

About N-(2-methoxyphenyl)-2-[4-[(E)-(phenylcarbamothioylhydrazinylidene)methyl]phenoxy]acetamide

N-(2-methoxyphenyl)-2-[4-[(E)-(phenylcarbamothioylhydrazinylidene)methyl]phenoxy]acetamide (PubChem CID 38052244) has the molecular formula C23H22N4O3S and a molecular weight of 434.52 g/mol. Its IUPAC name is N-(2-methoxyphenyl)-2-[4-[(E)-(phenylcarbamothioylhydrazinylidene)methyl]phenoxy]acetamide.

Molecular Properties

Compound NameN-(2-methoxyphenyl)-2-[4-[(E)-(phenylcarbamothioylhydrazinylidene)methyl]phenoxy]acetamide
PubChem CID38052244
Molecular FormulaC23H22N4O3S
Molecular Weight434.52 g/mol
Exact Mass434.14
IUPAC NameN-(2-methoxyphenyl)-2-[4-[(E)-(phenylcarbamothioylhydrazinylidene)methyl]phenoxy]acetamide
SMILESCOc1ccccc1NC(=O)COc1ccc(/C=N/NC(=S)Nc2ccccc2)cc1
InChIInChI=1S/C23H22N4O3S/c1-29-21-10-6-5-9-20(21)26-22(28)16-30-19-13-11-17(12-14-19)15-24-27-23(31)25-18-7-3-2-4-8-18/h2-15H,16H2,1H3,(H,26,28)(H2,25,27,31)/b24-15+
InChIKeyLKBNVSJNVDQSCU-BUVRLJJBSA-N
XLogP4.03
TPSA83.98 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 54.03
H-Bond Donors ≤ 53
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'}

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Related Compounds

N-(4-chlorophenyl)-N'-[(Z)-[4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
CID 94832736
1-[(4-ethoxyphenyl)methylideneamino]-3-(2-methoxyphenyl)thiourea
CID 3927035
N-tert-butyl-N'-[(Z)-[4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
CID 94832293
2-[4-[(Z)-[[2-(4-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenoxy]-N-phenylacetamide
CID 5429334
N-benzyl-N'-[(E)-[4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]propanediamide
CID 94832239
2-[4-[[[2-(2-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 4097734
N-[(Z)-[4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-naphthalen-1-ylacetamide
CID 126023867
N'-[(Z)-[4-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-methoxyphenyl)oxamide
CID 126160920
N-[(E)-[3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-(4-methoxyphenoxy)acetamide
CID 126024494
N'-[(Z)-[4-(2-anilino-2-oxoethoxy)phenyl]methylideneamino]-N-(5-chloro-2-methoxyphenyl)oxamide
CID 94832882
N-[4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]benzamide
CID 9252851
N-[4-[[2-methoxy-5-[(E)-(phenylcarbamothioylhydrazinylidene)methyl]phenyl]methoxy]phenyl]acetamide
CID 6880296

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyphenyl)-2-[4-[(E)-(phenylcarbamothioylhydrazinylidene)methyl]phenoxy]acetamide?
The IUPAC name of N-(2-methoxyphenyl)-2-[4-[(E)-(phenylcarbamothioylhydrazinylidene)methyl]phenoxy]acetamide (CID 38052244) is N-(2-methoxyphenyl)-2-[4-[(E)-(phenylcarbamothioylhydrazinylidene)methyl]phenoxy]acetamide.
What is the SMILES notation for N-(2-methoxyphenyl)-2-[4-[(E)-(phenylcarbamothioylhydrazinylidene)methyl]phenoxy]acetamide?
The canonical SMILES for N-(2-methoxyphenyl)-2-[4-[(E)-(phenylcarbamothioylhydrazinylidene)methyl]phenoxy]acetamide is COc1ccccc1NC(=O)COc1ccc(/C=N/NC(=S)Nc2ccccc2)cc1.
What is the InChIKey of N-(2-methoxyphenyl)-2-[4-[(E)-(phenylcarbamothioylhydrazinylidene)methyl]phenoxy]acetamide?
The InChIKey is LKBNVSJNVDQSCU-BUVRLJJBSA-N. The full InChI is InChI=1S/C23H22N4O3S/c1-29-21-10-6-5-9-20(21)26-22(28)16-30-19-13-11-17(12-14-19)15-24-27-23(31)25-18-7-3-2-4-8-18/h2-15H,16H2,1H3,(H,26,28)(H2,25,27,31)/b24-15+.
What are the key properties of N-(2-methoxyphenyl)-2-[4-[(E)-(phenylcarbamothioylhydrazinylidene)methyl]phenoxy]acetamide?
N-(2-methoxyphenyl)-2-[4-[(E)-(phenylcarbamothioylhydrazinylidene)methyl]phenoxy]acetamide has a molecular weight of 434.52 g/mol, XLogP of 4.03, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyphenyl)-2-[4-[(E)-(phenylcarbamothioylhydrazinylidene)methyl]phenoxy]acetamide is sourced from PubChem (CID 38052244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).