N-[4-[(E)-[(4-methoxyphenyl)carbamothioylhydrazinylidene]methyl]phenyl]acetamide

C17H18N4O2S — CID 5469530

IUPACN-[4-[(E)-[(4-methoxyphenyl)carbamothioylhydrazinylidene]methyl]phenyl]acetamide
SMILESCOc1ccc(NC(=S)N/N=C/c2ccc(NC(C)=O)cc2)cc1
InChIInChI=1S/C17H18N4O2S/c1-12(22)19-14-5-3-13(4-6-14)11-18-21-17(24)20-15-7-9-16(23-2)10-8-15/h3-11H,1-2H3,(H,19,22)(H2,20,21,24)/b18-11+
InChIKeyGLFXYPNFSKVAJD-WOJGMQOQSA-N
MW342.42 g/mol
LogP2.97
Rot. Bonds5

About N-[4-[(E)-[(4-methoxyphenyl)carbamothioylhydrazinylidene]methyl]phenyl]acetamide

N-[4-[(E)-[(4-methoxyphenyl)carbamothioylhydrazinylidene]methyl]phenyl]acetamide (PubChem CID 5469530) has the molecular formula C17H18N4O2S and a molecular weight of 342.42 g/mol. Its IUPAC name is N-[4-[(E)-[(4-methoxyphenyl)carbamothioylhydrazinylidene]methyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[(E)-[(4-methoxyphenyl)carbamothioylhydrazinylidene]methyl]phenyl]acetamide
PubChem CID5469530
Molecular FormulaC17H18N4O2S
Molecular Weight342.42 g/mol
Exact Mass342.12
IUPAC NameN-[4-[(E)-[(4-methoxyphenyl)carbamothioylhydrazinylidene]methyl]phenyl]acetamide
SMILESCOc1ccc(NC(=S)N/N=C/c2ccc(NC(C)=O)cc2)cc1
InChIInChI=1S/C17H18N4O2S/c1-12(22)19-14-5-3-13(4-6-14)11-18-21-17(24)20-15-7-9-16(23-2)10-8-15/h3-11H,1-2H3,(H,19,22)(H2,20,21,24)/b18-11+
InChIKeyGLFXYPNFSKVAJD-WOJGMQOQSA-N
XLogP2.97
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 N-[4-[(E)-[(4-methoxyphenyl)carbamothioylhydrazinylidene]methyl]phenyl]acetamide?
The IUPAC name of N-[4-[(E)-[(4-methoxyphenyl)carbamothioylhydrazinylidene]methyl]phenyl]acetamide (CID 5469530) is N-[4-[(E)-[(4-methoxyphenyl)carbamothioylhydrazinylidene]methyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[(E)-[(4-methoxyphenyl)carbamothioylhydrazinylidene]methyl]phenyl]acetamide?
The canonical SMILES for N-[4-[(E)-[(4-methoxyphenyl)carbamothioylhydrazinylidene]methyl]phenyl]acetamide is COc1ccc(NC(=S)N/N=C/c2ccc(NC(C)=O)cc2)cc1.
What is the InChIKey of N-[4-[(E)-[(4-methoxyphenyl)carbamothioylhydrazinylidene]methyl]phenyl]acetamide?
The InChIKey is GLFXYPNFSKVAJD-WOJGMQOQSA-N. The full InChI is InChI=1S/C17H18N4O2S/c1-12(22)19-14-5-3-13(4-6-14)11-18-21-17(24)20-15-7-9-16(23-2)10-8-15/h3-11H,1-2H3,(H,19,22)(H2,20,21,24)/b18-11+.
What are the key properties of N-[4-[(E)-[(4-methoxyphenyl)carbamothioylhydrazinylidene]methyl]phenyl]acetamide?
N-[4-[(E)-[(4-methoxyphenyl)carbamothioylhydrazinylidene]methyl]phenyl]acetamide has a molecular weight of 342.42 g/mol, XLogP of 2.97, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(E)-[(4-methoxyphenyl)carbamothioylhydrazinylidene]methyl]phenyl]acetamide is sourced from PubChem (CID 5469530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).