(4Z)-4-(4-bromophenyl)-4-(2-methoxyethylcarbamothioylhydrazinylidene)butanoate

C14H17BrN3O3S- — CID 8978967

IUPAC(4Z)-4-(4-bromophenyl)-4-(2-methoxyethylcarbamothioylhydrazinylidene)butanoate
SMILESCOCCNC(=S)N/N=C(/CCC(=O)[O-])c1ccc(Br)cc1
InChIInChI=1S/C14H18BrN3O3S/c1-21-9-8-16-14(22)18-17-12(6-7-13(19)20)10-2-4-11(15)5-3-10/h2-5H,6-9H2,1H3,(H,19,20)(H2,16,18,22)/p-1/b17-12-
InChIKeyOLMWVZHEJUTJQL-ATVHPVEESA-M
MW387.28 g/mol
LogP0.79
Rot. Bonds8

About (4Z)-4-(4-bromophenyl)-4-(2-methoxyethylcarbamothioylhydrazinylidene)butanoate

(4Z)-4-(4-bromophenyl)-4-(2-methoxyethylcarbamothioylhydrazinylidene)butanoate (PubChem CID 8978967) has the molecular formula C14H17BrN3O3S- and a molecular weight of 387.28 g/mol. Its IUPAC name is (4Z)-4-(4-bromophenyl)-4-(2-methoxyethylcarbamothioylhydrazinylidene)butanoate.

Molecular Properties

Compound Name(4Z)-4-(4-bromophenyl)-4-(2-methoxyethylcarbamothioylhydrazinylidene)butanoate
PubChem CID8978967
Molecular FormulaC14H17BrN3O3S-
Molecular Weight387.28 g/mol
Exact Mass386.02
IUPAC Name(4Z)-4-(4-bromophenyl)-4-(2-methoxyethylcarbamothioylhydrazinylidene)butanoate
SMILESCOCCNC(=S)N/N=C(/CCC(=O)[O-])c1ccc(Br)cc1
InChIInChI=1S/C14H18BrN3O3S/c1-21-9-8-16-14(22)18-17-12(6-7-13(19)20)10-2-4-11(15)5-3-10/h2-5H,6-9H2,1H3,(H,19,20)(H2,16,18,22)/p-1/b17-12-
InChIKeyOLMWVZHEJUTJQL-ATVHPVEESA-M
XLogP0.79
TPSA85.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.28
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

(4Z)-4-(4-bromophenyl)-4-[(4-fluorobenzoyl)hydrazinylidene]butanoate
CID 7720791
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CID 7934514
1-(2-methoxyethyl)-3-[1-(4-nitrophenyl)ethylideneamino]thiourea
CID 3385289
1-(2-methoxyethyl)-3-[(Z)-1-phenylethylideneamino]thiourea
CID 6038171
1-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(2-methoxyethyl)thiourea
CID 135612508
4-bromo-N-[2-[[N-(2-methoxyethyl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 110942711
2-[2-[(Z)-(2-methoxyethylcarbamothioylhydrazinylidene)methyl]phenoxy]acetate
CID 8001644
(4Z)-4-(4-ethoxyphenyl)-4-(2-phenylethylcarbamothioylhydrazinylidene)butanoic acid
CID 6078113
2-bromo-N-(2-methoxyethylcarbamothioyl)benzamide
CID 2239625
4-bromo-N-[(Z)-1-(4-ethoxyphenyl)butylideneamino]benzamide
CID 6001763
3-bromo-N-[[4-(2-methoxyethylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 54791485
methyl 4-(4-bromophenyl)-4-methoxyiminobutanoate
CID 175234719

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-(4-bromophenyl)-4-(2-methoxyethylcarbamothioylhydrazinylidene)butanoate?
The IUPAC name of (4Z)-4-(4-bromophenyl)-4-(2-methoxyethylcarbamothioylhydrazinylidene)butanoate (CID 8978967) is (4Z)-4-(4-bromophenyl)-4-(2-methoxyethylcarbamothioylhydrazinylidene)butanoate.
What is the SMILES notation for (4Z)-4-(4-bromophenyl)-4-(2-methoxyethylcarbamothioylhydrazinylidene)butanoate?
The canonical SMILES for (4Z)-4-(4-bromophenyl)-4-(2-methoxyethylcarbamothioylhydrazinylidene)butanoate is COCCNC(=S)N/N=C(/CCC(=O)[O-])c1ccc(Br)cc1.
What is the InChIKey of (4Z)-4-(4-bromophenyl)-4-(2-methoxyethylcarbamothioylhydrazinylidene)butanoate?
The InChIKey is OLMWVZHEJUTJQL-ATVHPVEESA-M. The full InChI is InChI=1S/C14H18BrN3O3S/c1-21-9-8-16-14(22)18-17-12(6-7-13(19)20)10-2-4-11(15)5-3-10/h2-5H,6-9H2,1H3,(H,19,20)(H2,16,18,22)/p-1/b17-12-.
What are the key properties of (4Z)-4-(4-bromophenyl)-4-(2-methoxyethylcarbamothioylhydrazinylidene)butanoate?
(4Z)-4-(4-bromophenyl)-4-(2-methoxyethylcarbamothioylhydrazinylidene)butanoate has a molecular weight of 387.28 g/mol, XLogP of 0.79, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-(4-bromophenyl)-4-(2-methoxyethylcarbamothioylhydrazinylidene)butanoate is sourced from PubChem (CID 8978967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).