2-[2-bromo-4-[(Z)-(ethylcarbamothioylhydrazinylidene)methyl]phenoxy]-N-phenylacetamide

C18H19BrN4O2S — CID 6174493

IUPAC2-[2-bromo-4-[(Z)-(ethylcarbamothioylhydrazinylidene)methyl]phenoxy]-N-phenylacetamide
SMILESCCNC(=S)N/N=C\c1ccc(OCC(=O)Nc2ccccc2)c(Br)c1
InChIInChI=1S/C18H19BrN4O2S/c1-2-20-18(26)23-21-11-13-8-9-16(15(19)10-13)25-12-17(24)22-14-6-4-3-5-7-14/h3-11H,2,12H2,1H3,(H,22,24)(H2,20,23,26)/b21-11-
InChIKeyXZAHCJQDTABNLC-NHDPSOOVSA-N
MW435.35 g/mol
LogP3.28
Rot. Bonds7

About 2-[2-bromo-4-[(Z)-(ethylcarbamothioylhydrazinylidene)methyl]phenoxy]-N-phenylacetamide

2-[2-bromo-4-[(Z)-(ethylcarbamothioylhydrazinylidene)methyl]phenoxy]-N-phenylacetamide (PubChem CID 6174493) has the molecular formula C18H19BrN4O2S and a molecular weight of 435.35 g/mol. Its IUPAC name is 2-[2-bromo-4-[(Z)-(ethylcarbamothioylhydrazinylidene)methyl]phenoxy]-N-phenylacetamide.

Molecular Properties

Compound Name2-[2-bromo-4-[(Z)-(ethylcarbamothioylhydrazinylidene)methyl]phenoxy]-N-phenylacetamide
PubChem CID6174493
Molecular FormulaC18H19BrN4O2S
Molecular Weight435.35 g/mol
Exact Mass434.04
IUPAC Name2-[2-bromo-4-[(Z)-(ethylcarbamothioylhydrazinylidene)methyl]phenoxy]-N-phenylacetamide
SMILESCCNC(=S)N/N=C\c1ccc(OCC(=O)Nc2ccccc2)c(Br)c1
InChIInChI=1S/C18H19BrN4O2S/c1-2-20-18(26)23-21-11-13-8-9-16(15(19)10-13)25-12-17(24)22-14-6-4-3-5-7-14/h3-11H,2,12H2,1H3,(H,22,24)(H2,20,23,26)/b21-11-
InChIKeyXZAHCJQDTABNLC-NHDPSOOVSA-N
XLogP3.28
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.35
LogP ≤ 53.28
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-[2-chloro-4-[(ethylcarbamothioylhydrazinylidene)methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 4045866
2-[5-bromo-4-[(Z)-(ethylcarbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]-N-phenylacetamide
CID 6185154
1-[(3-bromo-4-ethoxyphenyl)methylideneamino]-3-ethylthiourea
CID 4021218
2-[2-bromo-4-[(2-methylphenyl)iminomethyl]phenoxy]-N-phenylacetamide
CID 126220676
2-[2-bromo-6-ethoxy-4-[(ethylcarbamothioylhydrazinylidene)methyl]phenoxy]-N-(4-fluorophenyl)acetamide
CID 4002096
2-[4-[(Z)-(ethylcarbamothioylhydrazinylidene)methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 5453155
2-[2-bromo-4-[(4-ethylphenyl)iminomethyl]phenoxy]-N-phenylacetamide
CID 126219660
2-[5-bromo-2-ethoxy-4-[(ethylcarbamothioylhydrazinylidene)methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 4997468
4-bromo-N-[(E)-[3-bromo-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
CID 126278180
4-(2-anilino-1,3-thiazol-4-yl)-N-[(E)-[3-bromo-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
CID 126269819
N'-[(Z)-[2-(2-anilino-2-oxoethoxy)-5-bromophenyl]methylideneamino]-N-ethyloxamide
CID 126181829
N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-2-(2-ethoxyphenoxy)acetamide
CID 19165701

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-4-[(Z)-(ethylcarbamothioylhydrazinylidene)methyl]phenoxy]-N-phenylacetamide?
The IUPAC name of 2-[2-bromo-4-[(Z)-(ethylcarbamothioylhydrazinylidene)methyl]phenoxy]-N-phenylacetamide (CID 6174493) is 2-[2-bromo-4-[(Z)-(ethylcarbamothioylhydrazinylidene)methyl]phenoxy]-N-phenylacetamide.
What is the SMILES notation for 2-[2-bromo-4-[(Z)-(ethylcarbamothioylhydrazinylidene)methyl]phenoxy]-N-phenylacetamide?
The canonical SMILES for 2-[2-bromo-4-[(Z)-(ethylcarbamothioylhydrazinylidene)methyl]phenoxy]-N-phenylacetamide is CCNC(=S)N/N=C\c1ccc(OCC(=O)Nc2ccccc2)c(Br)c1.
What is the InChIKey of 2-[2-bromo-4-[(Z)-(ethylcarbamothioylhydrazinylidene)methyl]phenoxy]-N-phenylacetamide?
The InChIKey is XZAHCJQDTABNLC-NHDPSOOVSA-N. The full InChI is InChI=1S/C18H19BrN4O2S/c1-2-20-18(26)23-21-11-13-8-9-16(15(19)10-13)25-12-17(24)22-14-6-4-3-5-7-14/h3-11H,2,12H2,1H3,(H,22,24)(H2,20,23,26)/b21-11-.
What are the key properties of 2-[2-bromo-4-[(Z)-(ethylcarbamothioylhydrazinylidene)methyl]phenoxy]-N-phenylacetamide?
2-[2-bromo-4-[(Z)-(ethylcarbamothioylhydrazinylidene)methyl]phenoxy]-N-phenylacetamide has a molecular weight of 435.35 g/mol, XLogP of 3.28, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-4-[(Z)-(ethylcarbamothioylhydrazinylidene)methyl]phenoxy]-N-phenylacetamide is sourced from PubChem (CID 6174493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).