2-[2-bromo-6-ethoxy-4-[(Z)-(2-morpholin-4-ylethylcarbamothioylhydrazinylidene)methyl]phenoxy]-N,N-dimethylacetamide

C20H30BrN5O4S — CID 6038027

IUPAC2-[2-bromo-6-ethoxy-4-[(Z)-(2-morpholin-4-ylethylcarbamothioylhydrazinylidene)methyl]phenoxy]-N,N-dimethylacetamide
SMILESCCOc1cc(/C=N\NC(=S)NCCN2CCOCC2)cc(Br)c1OCC(=O)N(C)C
InChIInChI=1S/C20H30BrN5O4S/c1-4-29-17-12-15(11-16(21)19(17)30-14-18(27)25(2)3)13-23-24-20(31)22-5-6-26-7-9-28-10-8-26/h11-13H,4-10,14H2,1-3H3,(H2,22,24,31)/b23-13-
InChIKeyNCWDGHIMBKUOLV-QRVIBDJDSA-N
MW516.46 g/mol
LogP1.45
Rot. Bonds10

About 2-[2-bromo-6-ethoxy-4-[(Z)-(2-morpholin-4-ylethylcarbamothioylhydrazinylidene)methyl]phenoxy]-N,N-dimethylacetamide

2-[2-bromo-6-ethoxy-4-[(Z)-(2-morpholin-4-ylethylcarbamothioylhydrazinylidene)methyl]phenoxy]-N,N-dimethylacetamide (PubChem CID 6038027) has the molecular formula C20H30BrN5O4S and a molecular weight of 516.46 g/mol. Its IUPAC name is 2-[2-bromo-6-ethoxy-4-[(Z)-(2-morpholin-4-ylethylcarbamothioylhydrazinylidene)methyl]phenoxy]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[2-bromo-6-ethoxy-4-[(Z)-(2-morpholin-4-ylethylcarbamothioylhydrazinylidene)methyl]phenoxy]-N,N-dimethylacetamide
PubChem CID6038027
Molecular FormulaC20H30BrN5O4S
Molecular Weight516.46 g/mol
Exact Mass515.12
IUPAC Name2-[2-bromo-6-ethoxy-4-[(Z)-(2-morpholin-4-ylethylcarbamothioylhydrazinylidene)methyl]phenoxy]-N,N-dimethylacetamide
SMILESCCOc1cc(/C=N\NC(=S)NCCN2CCOCC2)cc(Br)c1OCC(=O)N(C)C
InChIInChI=1S/C20H30BrN5O4S/c1-4-29-17-12-15(11-16(21)19(17)30-14-18(27)25(2)3)13-23-24-20(31)22-5-6-26-7-9-28-10-8-26/h11-13H,4-10,14H2,1-3H3,(H2,22,24,31)/b23-13-
InChIKeyNCWDGHIMBKUOLV-QRVIBDJDSA-N
XLogP1.45
TPSA87.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.46
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-bromo-4-[(E)-[(2,6-dimethylphenyl)carbamothioylhydrazinylidene]methyl]-6-ethoxyphenoxy]-N,N-dimethylacetamide
CID 16553587
1-[(E)-(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea
CID 110508462
1-[(E)-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea
CID 110508421
tert-butyl N-[[3-bromo-4-[2-(dimethylamino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]carbamate
CID 2692487
ethyl 2-[2-bromo-4-[(carbamothioylhydrazinylidene)methyl]-6-ethoxyphenoxy]acetate
CID 168535693
4-amino-N-[(E)-[3-bromo-4-[2-(dimethylamino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]benzamide
CID 6909100
4-amino-N-[[3-bromo-4-[2-(dimethylamino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]benzamide
CID 2663510
N-[(E)-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-2-morpholin-4-ylacetamide
CID 6876349
1-(3-morpholin-4-ylpropyl)-3-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]thiourea
CID 9411247
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
1-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea
CID 136786856

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-6-ethoxy-4-[(Z)-(2-morpholin-4-ylethylcarbamothioylhydrazinylidene)methyl]phenoxy]-N,N-dimethylacetamide?
The IUPAC name of 2-[2-bromo-6-ethoxy-4-[(Z)-(2-morpholin-4-ylethylcarbamothioylhydrazinylidene)methyl]phenoxy]-N,N-dimethylacetamide (CID 6038027) is 2-[2-bromo-6-ethoxy-4-[(Z)-(2-morpholin-4-ylethylcarbamothioylhydrazinylidene)methyl]phenoxy]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[2-bromo-6-ethoxy-4-[(Z)-(2-morpholin-4-ylethylcarbamothioylhydrazinylidene)methyl]phenoxy]-N,N-dimethylacetamide?
The canonical SMILES for 2-[2-bromo-6-ethoxy-4-[(Z)-(2-morpholin-4-ylethylcarbamothioylhydrazinylidene)methyl]phenoxy]-N,N-dimethylacetamide is CCOc1cc(/C=N\NC(=S)NCCN2CCOCC2)cc(Br)c1OCC(=O)N(C)C.
What is the InChIKey of 2-[2-bromo-6-ethoxy-4-[(Z)-(2-morpholin-4-ylethylcarbamothioylhydrazinylidene)methyl]phenoxy]-N,N-dimethylacetamide?
The InChIKey is NCWDGHIMBKUOLV-QRVIBDJDSA-N. The full InChI is InChI=1S/C20H30BrN5O4S/c1-4-29-17-12-15(11-16(21)19(17)30-14-18(27)25(2)3)13-23-24-20(31)22-5-6-26-7-9-28-10-8-26/h11-13H,4-10,14H2,1-3H3,(H2,22,24,31)/b23-13-.
What are the key properties of 2-[2-bromo-6-ethoxy-4-[(Z)-(2-morpholin-4-ylethylcarbamothioylhydrazinylidene)methyl]phenoxy]-N,N-dimethylacetamide?
2-[2-bromo-6-ethoxy-4-[(Z)-(2-morpholin-4-ylethylcarbamothioylhydrazinylidene)methyl]phenoxy]-N,N-dimethylacetamide has a molecular weight of 516.46 g/mol, XLogP of 1.45, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-6-ethoxy-4-[(Z)-(2-morpholin-4-ylethylcarbamothioylhydrazinylidene)methyl]phenoxy]-N,N-dimethylacetamide is sourced from PubChem (CID 6038027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).