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

C18H20N4O3S — CID 6874331

IUPAC2-[4-[(E)-(carbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide
SMILESCOc1cc(/C=N/NC(N)=S)ccc1OCC(=O)Nc1ccc(C)cc1
InChIInChI=1S/C18H20N4O3S/c1-12-3-6-14(7-4-12)21-17(23)11-25-15-8-5-13(9-16(15)24-2)10-20-22-18(19)26/h3-10H,11H2,1-2H3,(H,21,23)(H3,19,22,26)/b20-10+
InChIKeyHJPALVQNWFRKHH-KEBDBYFISA-N
MW372.45 g/mol
LogP2.19
Rot. Bonds7

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

2-[4-[(E)-(carbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide (PubChem CID 6874331) has the molecular formula C18H20N4O3S and a molecular weight of 372.45 g/mol. Its IUPAC name is 2-[4-[(E)-(carbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-[(E)-(carbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide
PubChem CID6874331
Molecular FormulaC18H20N4O3S
Molecular Weight372.45 g/mol
Exact Mass372.13
IUPAC Name2-[4-[(E)-(carbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide
SMILESCOc1cc(/C=N/NC(N)=S)ccc1OCC(=O)Nc1ccc(C)cc1
InChIInChI=1S/C18H20N4O3S/c1-12-3-6-14(7-4-12)21-17(23)11-25-15-8-5-13(9-16(15)24-2)10-20-22-18(19)26/h3-10H,11H2,1-2H3,(H,21,23)(H3,19,22,26)/b20-10+
InChIKeyHJPALVQNWFRKHH-KEBDBYFISA-N
XLogP2.19
TPSA97.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 52.19
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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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-(carbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-[4-[(E)-(carbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide (CID 6874331) is 2-[4-[(E)-(carbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[4-[(E)-(carbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[4-[(E)-(carbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide is COc1cc(/C=N/NC(N)=S)ccc1OCC(=O)Nc1ccc(C)cc1.
What is the InChIKey of 2-[4-[(E)-(carbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide?
The InChIKey is HJPALVQNWFRKHH-KEBDBYFISA-N. The full InChI is InChI=1S/C18H20N4O3S/c1-12-3-6-14(7-4-12)21-17(23)11-25-15-8-5-13(9-16(15)24-2)10-20-22-18(19)26/h3-10H,11H2,1-2H3,(H,21,23)(H3,19,22,26)/b20-10+.
What are the key properties of 2-[4-[(E)-(carbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide?
2-[4-[(E)-(carbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide has a molecular weight of 372.45 g/mol, XLogP of 2.19, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-(carbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 6874331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).