2-[4-[(E)-(carbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]-N-(3,4-dimethylphenyl)acetamide

C19H22N4O3S — CID 6876210

IUPAC2-[4-[(E)-(carbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]-N-(3,4-dimethylphenyl)acetamide
SMILESCOc1cc(/C=N/NC(N)=S)ccc1OCC(=O)Nc1ccc(C)c(C)c1
InChIInChI=1S/C19H22N4O3S/c1-12-4-6-15(8-13(12)2)22-18(24)11-26-16-7-5-14(9-17(16)25-3)10-21-23-19(20)27/h4-10H,11H2,1-3H3,(H,22,24)(H3,20,23,27)/b21-10+
InChIKeyCSTULWDXJNUOOL-UFFVCSGVSA-N
MW386.48 g/mol
LogP2.50
Rot. Bonds7

About 2-[4-[(E)-(carbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]-N-(3,4-dimethylphenyl)acetamide

2-[4-[(E)-(carbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]-N-(3,4-dimethylphenyl)acetamide (PubChem CID 6876210) has the molecular formula C19H22N4O3S and a molecular weight of 386.48 g/mol. Its IUPAC name is 2-[4-[(E)-(carbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]-N-(3,4-dimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-[(E)-(carbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]-N-(3,4-dimethylphenyl)acetamide
PubChem CID6876210
Molecular FormulaC19H22N4O3S
Molecular Weight386.48 g/mol
Exact Mass386.14
IUPAC Name2-[4-[(E)-(carbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]-N-(3,4-dimethylphenyl)acetamide
SMILESCOc1cc(/C=N/NC(N)=S)ccc1OCC(=O)Nc1ccc(C)c(C)c1
InChIInChI=1S/C19H22N4O3S/c1-12-4-6-15(8-13(12)2)22-18(24)11-26-16-7-5-14(9-17(16)25-3)10-21-23-19(20)27/h4-10H,11H2,1-3H3,(H,22,24)(H3,20,23,27)/b21-10+
InChIKeyCSTULWDXJNUOOL-UFFVCSGVSA-N
XLogP2.50
TPSA97.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.48
LogP ≤ 52.50
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-(3,4-dimethylphenyl)acetamide?
The IUPAC name of 2-[4-[(E)-(carbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]-N-(3,4-dimethylphenyl)acetamide (CID 6876210) is 2-[4-[(E)-(carbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]-N-(3,4-dimethylphenyl)acetamide.
What is the SMILES notation for 2-[4-[(E)-(carbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]-N-(3,4-dimethylphenyl)acetamide?
The canonical SMILES for 2-[4-[(E)-(carbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]-N-(3,4-dimethylphenyl)acetamide is COc1cc(/C=N/NC(N)=S)ccc1OCC(=O)Nc1ccc(C)c(C)c1.
What is the InChIKey of 2-[4-[(E)-(carbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]-N-(3,4-dimethylphenyl)acetamide?
The InChIKey is CSTULWDXJNUOOL-UFFVCSGVSA-N. The full InChI is InChI=1S/C19H22N4O3S/c1-12-4-6-15(8-13(12)2)22-18(24)11-26-16-7-5-14(9-17(16)25-3)10-21-23-19(20)27/h4-10H,11H2,1-3H3,(H,22,24)(H3,20,23,27)/b21-10+.
What are the key properties of 2-[4-[(E)-(carbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]-N-(3,4-dimethylphenyl)acetamide?
2-[4-[(E)-(carbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]-N-(3,4-dimethylphenyl)acetamide has a molecular weight of 386.48 g/mol, XLogP of 2.50, 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-(3,4-dimethylphenyl)acetamide is sourced from PubChem (CID 6876210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).