2-[2-chloro-4-[(ethylcarbamothioylhydrazinylidene)methyl]phenoxy]-N-(4-methylphenyl)acetamide

C19H21ClN4O2S — CID 4045866

IUPAC2-[2-chloro-4-[(ethylcarbamothioylhydrazinylidene)methyl]phenoxy]-N-(4-methylphenyl)acetamide
SMILESCCNC(=S)NN=Cc1ccc(OCC(=O)Nc2ccc(C)cc2)c(Cl)c1
InChIInChI=1S/C19H21ClN4O2S/c1-3-21-19(27)24-22-11-14-6-9-17(16(20)10-14)26-12-18(25)23-15-7-4-13(2)5-8-15/h4-11H,3,12H2,1-2H3,(H,23,25)(H2,21,24,27)
InChIKeyRCSGMILEUCZUTC-UHFFFAOYSA-N
MW404.92 g/mol
LogP3.48
Rot. Bonds7

About 2-[2-chloro-4-[(ethylcarbamothioylhydrazinylidene)methyl]phenoxy]-N-(4-methylphenyl)acetamide

2-[2-chloro-4-[(ethylcarbamothioylhydrazinylidene)methyl]phenoxy]-N-(4-methylphenyl)acetamide (PubChem CID 4045866) has the molecular formula C19H21ClN4O2S and a molecular weight of 404.92 g/mol. Its IUPAC name is 2-[2-chloro-4-[(ethylcarbamothioylhydrazinylidene)methyl]phenoxy]-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[2-chloro-4-[(ethylcarbamothioylhydrazinylidene)methyl]phenoxy]-N-(4-methylphenyl)acetamide
PubChem CID4045866
Molecular FormulaC19H21ClN4O2S
Molecular Weight404.92 g/mol
Exact Mass404.11
IUPAC Name2-[2-chloro-4-[(ethylcarbamothioylhydrazinylidene)methyl]phenoxy]-N-(4-methylphenyl)acetamide
SMILESCCNC(=S)NN=Cc1ccc(OCC(=O)Nc2ccc(C)cc2)c(Cl)c1
InChIInChI=1S/C19H21ClN4O2S/c1-3-21-19(27)24-22-11-14-6-9-17(16(20)10-14)26-12-18(25)23-15-7-4-13(2)5-8-15/h4-11H,3,12H2,1-2H3,(H,23,25)(H2,21,24,27)
InChIKeyRCSGMILEUCZUTC-UHFFFAOYSA-N
XLogP3.48
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.92
LogP ≤ 53.48
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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Related Compounds

2-[4-[(Z)-(ethylcarbamothioylhydrazinylidene)methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 5453155
2-[2-bromo-4-[(Z)-(ethylcarbamothioylhydrazinylidene)methyl]phenoxy]-N-phenylacetamide
CID 6174493
N'-[(Z)-[3-chloro-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-phenylethyl)oxamide
CID 126163043
N'-[(Z)-[3-chloro-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(3,4-dimethylphenyl)oxamide
CID 126161438
N'-[(Z)-[3-chloro-4-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-methylphenyl)oxamide
CID 126170389
N-[(E)-[3-chloro-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-ethoxy-4-propoxybenzamide
CID 126318595
2-[4-[(E)-[[2-(2-chlorophenoxy)acetyl]hydrazinylidene]methyl]-2-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 126020298
N'-[(Z)-[3-chloro-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(furan-2-ylmethyl)oxamide
CID 126276295
1-[(E)-(3-chloro-4-nonoxyphenyl)methylideneamino]-3-ethylthiourea
CID 110508681
2-[5-bromo-2-ethoxy-4-[(ethylcarbamothioylhydrazinylidene)methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 4997468
N'-[(Z)-[3-chloro-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide
CID 126274693
1-[(3-chloro-4-propan-2-yloxyphenyl)methylideneamino]-3-ethylthiourea
CID 3910074

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-[(ethylcarbamothioylhydrazinylidene)methyl]phenoxy]-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-[2-chloro-4-[(ethylcarbamothioylhydrazinylidene)methyl]phenoxy]-N-(4-methylphenyl)acetamide (CID 4045866) is 2-[2-chloro-4-[(ethylcarbamothioylhydrazinylidene)methyl]phenoxy]-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[2-chloro-4-[(ethylcarbamothioylhydrazinylidene)methyl]phenoxy]-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[2-chloro-4-[(ethylcarbamothioylhydrazinylidene)methyl]phenoxy]-N-(4-methylphenyl)acetamide is CCNC(=S)NN=Cc1ccc(OCC(=O)Nc2ccc(C)cc2)c(Cl)c1.
What is the InChIKey of 2-[2-chloro-4-[(ethylcarbamothioylhydrazinylidene)methyl]phenoxy]-N-(4-methylphenyl)acetamide?
The InChIKey is RCSGMILEUCZUTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN4O2S/c1-3-21-19(27)24-22-11-14-6-9-17(16(20)10-14)26-12-18(25)23-15-7-4-13(2)5-8-15/h4-11H,3,12H2,1-2H3,(H,23,25)(H2,21,24,27).
What are the key properties of 2-[2-chloro-4-[(ethylcarbamothioylhydrazinylidene)methyl]phenoxy]-N-(4-methylphenyl)acetamide?
2-[2-chloro-4-[(ethylcarbamothioylhydrazinylidene)methyl]phenoxy]-N-(4-methylphenyl)acetamide has a molecular weight of 404.92 g/mol, XLogP of 3.48, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-4-[(ethylcarbamothioylhydrazinylidene)methyl]phenoxy]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 4045866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).