N-[4-[[2-methoxy-5-[(E)-(phenylcarbamothioylhydrazinylidene)methyl]phenyl]methoxy]phenyl]acetamide

C24H24N4O3S — CID 6880296

IUPACN-[4-[[2-methoxy-5-[(E)-(phenylcarbamothioylhydrazinylidene)methyl]phenyl]methoxy]phenyl]acetamide
SMILESCOc1ccc(/C=N/NC(=S)Nc2ccccc2)cc1COc1ccc(NC(C)=O)cc1
InChIInChI=1S/C24H24N4O3S/c1-17(29)26-21-9-11-22(12-10-21)31-16-19-14-18(8-13-23(19)30-2)15-25-28-24(32)27-20-6-4-3-5-7-20/h3-15H,16H2,1-2H3,(H,26,29)(H2,27,28,32)/b25-15+
InChIKeySPZMRZBWUXBBPQ-MFKUBSTISA-N
MW448.55 g/mol
LogP4.55
Rot. Bonds8

About N-[4-[[2-methoxy-5-[(E)-(phenylcarbamothioylhydrazinylidene)methyl]phenyl]methoxy]phenyl]acetamide

N-[4-[[2-methoxy-5-[(E)-(phenylcarbamothioylhydrazinylidene)methyl]phenyl]methoxy]phenyl]acetamide (PubChem CID 6880296) has the molecular formula C24H24N4O3S and a molecular weight of 448.55 g/mol. Its IUPAC name is N-[4-[[2-methoxy-5-[(E)-(phenylcarbamothioylhydrazinylidene)methyl]phenyl]methoxy]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[[2-methoxy-5-[(E)-(phenylcarbamothioylhydrazinylidene)methyl]phenyl]methoxy]phenyl]acetamide
PubChem CID6880296
Molecular FormulaC24H24N4O3S
Molecular Weight448.55 g/mol
Exact Mass448.16
IUPAC NameN-[4-[[2-methoxy-5-[(E)-(phenylcarbamothioylhydrazinylidene)methyl]phenyl]methoxy]phenyl]acetamide
SMILESCOc1ccc(/C=N/NC(=S)Nc2ccccc2)cc1COc1ccc(NC(C)=O)cc1
InChIInChI=1S/C24H24N4O3S/c1-17(29)26-21-9-11-22(12-10-21)31-16-19-14-18(8-13-23(19)30-2)15-25-28-24(32)27-20-6-4-3-5-7-20/h3-15H,16H2,1-2H3,(H,26,29)(H2,27,28,32)/b25-15+
InChIKeySPZMRZBWUXBBPQ-MFKUBSTISA-N
XLogP4.55
TPSA83.98 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.55
LogP ≤ 54.55
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-[[5-(hydroxyiminomethyl)-2-methoxyphenyl]methoxy]phenyl]acetamide
CID 805851
N-[4-[[2-methoxy-5-(3-oxo-3-phenylprop-1-enyl)phenyl]methoxy]phenyl]acetamide
CID 2887990
1-(4-methoxyphenyl)-3-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]thiourea
CID 3403328
N-(2-methoxyphenyl)-2-[4-[(E)-(phenylcarbamothioylhydrazinylidene)methyl]phenoxy]acetamide
CID 38052244
1-[(E)-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-phenylthiourea
CID 22693913
1-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-phenylthiourea
CID 6258926
4-methoxy-N-[(Z)-[4-methoxy-3-[(4-methoxyphenoxy)methyl]phenyl]methylideneamino]benzamide
CID 28776247
1-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-phenylthiourea
CID 135441799
2-bromo-N-[(E)-[4-methoxy-3-(phenoxymethyl)phenyl]methylideneamino]benzamide
CID 39818748
1-[(E)-[4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-3-phenylthiourea
CID 56693861
N-[4-[[2-methoxy-5-[(E)-1,2,4-triazol-1-yliminomethyl]phenyl]methoxy]phenyl]acetamide
CID 6881703
2-[2-methoxy-4-[(Z)-[(4-methoxyphenyl)carbamothioylhydrazinylidene]methyl]phenoxy]acetamide
CID 7933988

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-methoxy-5-[(E)-(phenylcarbamothioylhydrazinylidene)methyl]phenyl]methoxy]phenyl]acetamide?
The IUPAC name of N-[4-[[2-methoxy-5-[(E)-(phenylcarbamothioylhydrazinylidene)methyl]phenyl]methoxy]phenyl]acetamide (CID 6880296) is N-[4-[[2-methoxy-5-[(E)-(phenylcarbamothioylhydrazinylidene)methyl]phenyl]methoxy]phenyl]acetamide.
What is the SMILES notation for N-[4-[[2-methoxy-5-[(E)-(phenylcarbamothioylhydrazinylidene)methyl]phenyl]methoxy]phenyl]acetamide?
The canonical SMILES for N-[4-[[2-methoxy-5-[(E)-(phenylcarbamothioylhydrazinylidene)methyl]phenyl]methoxy]phenyl]acetamide is COc1ccc(/C=N/NC(=S)Nc2ccccc2)cc1COc1ccc(NC(C)=O)cc1.
What is the InChIKey of N-[4-[[2-methoxy-5-[(E)-(phenylcarbamothioylhydrazinylidene)methyl]phenyl]methoxy]phenyl]acetamide?
The InChIKey is SPZMRZBWUXBBPQ-MFKUBSTISA-N. The full InChI is InChI=1S/C24H24N4O3S/c1-17(29)26-21-9-11-22(12-10-21)31-16-19-14-18(8-13-23(19)30-2)15-25-28-24(32)27-20-6-4-3-5-7-20/h3-15H,16H2,1-2H3,(H,26,29)(H2,27,28,32)/b25-15+.
What are the key properties of N-[4-[[2-methoxy-5-[(E)-(phenylcarbamothioylhydrazinylidene)methyl]phenyl]methoxy]phenyl]acetamide?
N-[4-[[2-methoxy-5-[(E)-(phenylcarbamothioylhydrazinylidene)methyl]phenyl]methoxy]phenyl]acetamide has a molecular weight of 448.55 g/mol, XLogP of 4.55, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-methoxy-5-[(E)-(phenylcarbamothioylhydrazinylidene)methyl]phenyl]methoxy]phenyl]acetamide is sourced from PubChem (CID 6880296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).