2-[2-bromo-4-[(E)-[(2,6-dimethylphenyl)carbamothioylhydrazinylidene]methyl]-6-ethoxyphenoxy]-N,N-dimethylacetamide

C22H27BrN4O3S — CID 16553587

IUPAC2-[2-bromo-4-[(E)-[(2,6-dimethylphenyl)carbamothioylhydrazinylidene]methyl]-6-ethoxyphenoxy]-N,N-dimethylacetamide
SMILESCCOc1cc(/C=N/NC(=S)Nc2c(C)cccc2C)cc(Br)c1OCC(=O)N(C)C
InChIInChI=1S/C22H27BrN4O3S/c1-6-29-18-11-16(10-17(23)21(18)30-13-19(28)27(4)5)12-24-26-22(31)25-20-14(2)8-7-9-15(20)3/h7-12H,6,13H2,1-5H3,(H2,25,26,31)/b24-12+
InChIKeySPDVEBQUWZHVHI-WYMPLXKRSA-N
MW507.45 g/mol
LogP4.25
Rot. Bonds8

About 2-[2-bromo-4-[(E)-[(2,6-dimethylphenyl)carbamothioylhydrazinylidene]methyl]-6-ethoxyphenoxy]-N,N-dimethylacetamide

2-[2-bromo-4-[(E)-[(2,6-dimethylphenyl)carbamothioylhydrazinylidene]methyl]-6-ethoxyphenoxy]-N,N-dimethylacetamide (PubChem CID 16553587) has the molecular formula C22H27BrN4O3S and a molecular weight of 507.45 g/mol. Its IUPAC name is 2-[2-bromo-4-[(E)-[(2,6-dimethylphenyl)carbamothioylhydrazinylidene]methyl]-6-ethoxyphenoxy]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[2-bromo-4-[(E)-[(2,6-dimethylphenyl)carbamothioylhydrazinylidene]methyl]-6-ethoxyphenoxy]-N,N-dimethylacetamide
PubChem CID16553587
Molecular FormulaC22H27BrN4O3S
Molecular Weight507.45 g/mol
Exact Mass506.10
IUPAC Name2-[2-bromo-4-[(E)-[(2,6-dimethylphenyl)carbamothioylhydrazinylidene]methyl]-6-ethoxyphenoxy]-N,N-dimethylacetamide
SMILESCCOc1cc(/C=N/NC(=S)Nc2c(C)cccc2C)cc(Br)c1OCC(=O)N(C)C
InChIInChI=1S/C22H27BrN4O3S/c1-6-29-18-11-16(10-17(23)21(18)30-13-19(28)27(4)5)12-24-26-22(31)25-20-14(2)8-7-9-15(20)3/h7-12H,6,13H2,1-5H3,(H2,25,26,31)/b24-12+
InChIKeySPDVEBQUWZHVHI-WYMPLXKRSA-N
XLogP4.25
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.45
LogP ≤ 54.25
H-Bond Donors ≤ 52
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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Related Compounds

tert-butyl N-[[3-bromo-4-[2-(dimethylamino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]carbamate
CID 2692487
N-[(E)-[3-bromo-4-[2-(dimethylamino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]thiophene-2-carboxamide
CID 6909159
N-[(E)-[3-bromo-4-[2-(dimethylamino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]pyridine-2-carboxamide
CID 6893167
2-[2-bromo-6-ethoxy-4-[(Z)-(2-morpholin-4-ylethylcarbamothioylhydrazinylidene)methyl]phenoxy]-N,N-dimethylacetamide
CID 6038027
4-amino-N-[[3-bromo-4-[2-(dimethylamino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]benzamide
CID 2663510
4-amino-N-[(E)-[3-bromo-4-[2-(dimethylamino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]benzamide
CID 6909100
ethyl 2-[2-bromo-4-[(carbamothioylhydrazinylidene)methyl]-6-ethoxyphenoxy]acetate
CID 168535693
ethyl 2-[2-bromo-6-ethoxy-4-[[[3-(2-methylanilino)-3-oxopropanoyl]hydrazinylidene]methyl]phenoxy]acetate
CID 4566592
N-[(E)-[3-bromo-5-ethoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
CID 126254136
N-[(E)-[3-bromo-4-[2-(dimethylamino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]benzamide
CID 6909468
2-[2-bromo-6-ethoxy-4-[(ethylcarbamothioylhydrazinylidene)methyl]phenoxy]-N-(4-fluorophenyl)acetamide
CID 4002096
2-[2-ethoxy-4-[(Z)-[(2-fluorophenyl)carbamothioylhydrazinylidene]methyl]phenoxy]-N,N-dimethylacetamide
CID 7933596

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-4-[(E)-[(2,6-dimethylphenyl)carbamothioylhydrazinylidene]methyl]-6-ethoxyphenoxy]-N,N-dimethylacetamide?
The IUPAC name of 2-[2-bromo-4-[(E)-[(2,6-dimethylphenyl)carbamothioylhydrazinylidene]methyl]-6-ethoxyphenoxy]-N,N-dimethylacetamide (CID 16553587) is 2-[2-bromo-4-[(E)-[(2,6-dimethylphenyl)carbamothioylhydrazinylidene]methyl]-6-ethoxyphenoxy]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[2-bromo-4-[(E)-[(2,6-dimethylphenyl)carbamothioylhydrazinylidene]methyl]-6-ethoxyphenoxy]-N,N-dimethylacetamide?
The canonical SMILES for 2-[2-bromo-4-[(E)-[(2,6-dimethylphenyl)carbamothioylhydrazinylidene]methyl]-6-ethoxyphenoxy]-N,N-dimethylacetamide is CCOc1cc(/C=N/NC(=S)Nc2c(C)cccc2C)cc(Br)c1OCC(=O)N(C)C.
What is the InChIKey of 2-[2-bromo-4-[(E)-[(2,6-dimethylphenyl)carbamothioylhydrazinylidene]methyl]-6-ethoxyphenoxy]-N,N-dimethylacetamide?
The InChIKey is SPDVEBQUWZHVHI-WYMPLXKRSA-N. The full InChI is InChI=1S/C22H27BrN4O3S/c1-6-29-18-11-16(10-17(23)21(18)30-13-19(28)27(4)5)12-24-26-22(31)25-20-14(2)8-7-9-15(20)3/h7-12H,6,13H2,1-5H3,(H2,25,26,31)/b24-12+.
What are the key properties of 2-[2-bromo-4-[(E)-[(2,6-dimethylphenyl)carbamothioylhydrazinylidene]methyl]-6-ethoxyphenoxy]-N,N-dimethylacetamide?
2-[2-bromo-4-[(E)-[(2,6-dimethylphenyl)carbamothioylhydrazinylidene]methyl]-6-ethoxyphenoxy]-N,N-dimethylacetamide has a molecular weight of 507.45 g/mol, XLogP of 4.25, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-4-[(E)-[(2,6-dimethylphenyl)carbamothioylhydrazinylidene]methyl]-6-ethoxyphenoxy]-N,N-dimethylacetamide is sourced from PubChem (CID 16553587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).