2-[4-[(carbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]-N-(4-methoxyphenyl)acetamide

C18H20N4O4S — CID 168534931

IUPAC2-[4-[(carbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)COc2ccc(C=NNC(N)=S)cc2OC)cc1
InChIInChI=1S/C18H20N4O4S/c1-24-14-6-4-13(5-7-14)21-17(23)11-26-15-8-3-12(9-16(15)25-2)10-20-22-18(19)27/h3-10H,11H2,1-2H3,(H,21,23)(H3,19,22,27)
InChIKeyIWKWLSHNAWFZDS-UHFFFAOYSA-N
MW388.45 g/mol
LogP1.89
Rot. Bonds8

About 2-[4-[(carbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]-N-(4-methoxyphenyl)acetamide

2-[4-[(carbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]-N-(4-methoxyphenyl)acetamide (PubChem CID 168534931) has the molecular formula C18H20N4O4S and a molecular weight of 388.45 g/mol. Its IUPAC name is 2-[4-[(carbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]-N-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[4-[(carbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]-N-(4-methoxyphenyl)acetamide
PubChem CID168534931
Molecular FormulaC18H20N4O4S
Molecular Weight388.45 g/mol
Exact Mass388.12
IUPAC Name2-[4-[(carbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)COc2ccc(C=NNC(N)=S)cc2OC)cc1
InChIInChI=1S/C18H20N4O4S/c1-24-14-6-4-13(5-7-14)21-17(23)11-26-15-8-3-12(9-16(15)25-2)10-20-22-18(19)27/h3-10H,11H2,1-2H3,(H,21,23)(H3,19,22,27)
InChIKeyIWKWLSHNAWFZDS-UHFFFAOYSA-N
XLogP1.89
TPSA107.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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'-[(Z)-[3-methoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-methoxyphenyl)oxamide
CID 126267664
2-[2-methoxy-4-[(Z)-[(4-methoxyphenyl)carbamothioylhydrazinylidene]methyl]phenoxy]acetamide
CID 7933988
2-[4-[(carbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]acetamide
CID 57363037
2-[4-[(Z)-(carbamoylhydrazinylidene)methyl]-2-methoxyphenoxy]-N-(4-ethoxyphenyl)acetamide
CID 9017322
2-[4-[(E)-[(2,6-dimethylphenyl)carbamothioylhydrazinylidene]methyl]-2-methoxyphenoxy]-N-(4-methoxyphenyl)acetamide
CID 6906637
2-[4-[(carbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]acetic acid
CID 803110
N-[4-(1-adamantyl)phenyl]-2-[4-[(Z)-(carbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]acetamide
CID 126014359
ethyl 2-[4-[(carbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]acetate
CID 4279032
4-[[2-[4-[(E)-(carbamoylhydrazinylidene)methyl]-2-methoxyphenoxy]acetyl]amino]benzoic acid
CID 19617899
N-[(3,4-dimethoxyphenyl)methylideneamino]-2-(4-methoxyphenoxy)acetamide
CID 4041679
[(E)-(3,4-dimethoxyphenyl)methylideneamino]thiourea
CID 6474566
N-(4-methoxyphenyl)-N'-[(3-methoxy-4-propoxyphenyl)methylideneamino]propanediamide
CID 3486320

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(carbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]-N-(4-methoxyphenyl)acetamide?
The IUPAC name of 2-[4-[(carbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]-N-(4-methoxyphenyl)acetamide (CID 168534931) is 2-[4-[(carbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]-N-(4-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[4-[(carbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]-N-(4-methoxyphenyl)acetamide?
The canonical SMILES for 2-[4-[(carbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]-N-(4-methoxyphenyl)acetamide is COc1ccc(NC(=O)COc2ccc(C=NNC(N)=S)cc2OC)cc1.
What is the InChIKey of 2-[4-[(carbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]-N-(4-methoxyphenyl)acetamide?
The InChIKey is IWKWLSHNAWFZDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O4S/c1-24-14-6-4-13(5-7-14)21-17(23)11-26-15-8-3-12(9-16(15)25-2)10-20-22-18(19)27/h3-10H,11H2,1-2H3,(H,21,23)(H3,19,22,27).
What are the key properties of 2-[4-[(carbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]-N-(4-methoxyphenyl)acetamide?
2-[4-[(carbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]-N-(4-methoxyphenyl)acetamide has a molecular weight of 388.45 g/mol, XLogP of 1.89, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(carbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 168534931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).