[4-[(Z)-(carbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] 3-bromobenzoate

C16H14BrN3O3S — CID 6302492

IUPAC[4-[(Z)-(carbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] 3-bromobenzoate
SMILESCOc1cc(/C=N\NC(N)=S)ccc1OC(=O)c1cccc(Br)c1
InChIInChI=1S/C16H14BrN3O3S/c1-22-14-7-10(9-19-20-16(18)24)5-6-13(14)23-15(21)11-3-2-4-12(17)8-11/h2-9H,1H3,(H3,18,20,24)/b19-9-
InChIKeyVHKPTFWSQRYASL-OCKHKDLRSA-N
MW408.28 g/mol
LogP2.84
Rot. Bonds5

About [4-[(Z)-(carbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] 3-bromobenzoate

[4-[(Z)-(carbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] 3-bromobenzoate (PubChem CID 6302492) has the molecular formula C16H14BrN3O3S and a molecular weight of 408.28 g/mol. Its IUPAC name is [4-[(Z)-(carbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] 3-bromobenzoate.

Molecular Properties

Compound Name[4-[(Z)-(carbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] 3-bromobenzoate
PubChem CID6302492
Molecular FormulaC16H14BrN3O3S
Molecular Weight408.28 g/mol
Exact Mass406.99
IUPAC Name[4-[(Z)-(carbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] 3-bromobenzoate
SMILESCOc1cc(/C=N\NC(N)=S)ccc1OC(=O)c1cccc(Br)c1
InChIInChI=1S/C16H14BrN3O3S/c1-22-14-7-10(9-19-20-16(18)24)5-6-13(14)23-15(21)11-3-2-4-12(17)8-11/h2-9H,1H3,(H3,18,20,24)/b19-9-
InChIKeyVHKPTFWSQRYASL-OCKHKDLRSA-N
XLogP2.84
TPSA85.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.28
LogP ≤ 52.84
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': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[5-[(Z)-(carbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] benzoate
CID 5416169
[4-[[(2-hydroxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3-bromobenzoate
CID 5236824
[4-[(E)-[(4-tert-butylbenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3-bromobenzoate
CID 51061927
[4-[[(2-bromobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3-bromobenzoate
CID 4589860
[2-methoxy-4-[(E)-[(2-methylbenzoyl)hydrazinylidene]methyl]phenyl] 3-bromobenzoate
CID 45054704
[4-bromo-2-[(Z)-(carbamothioylhydrazinylidene)methyl]phenyl] 3,4-dimethoxybenzoate
CID 6108948
[4-[(E)-[(2,4-dichlorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3-bromobenzoate
CID 45054566
[2-methoxy-4-[[[2-(4-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate
CID 4609095
[2-methoxy-4-[[(4-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 3-bromobenzoate
CID 5146529
[(E)-(3,4-dimethoxyphenyl)methylideneamino]thiourea
CID 6474566
[4-[(Z)-[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-bromobenzoate
CID 6117404
[2-methoxy-4-[[[2-[(3,4,5-trimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate
CID 3933944

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-(carbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] 3-bromobenzoate?
The IUPAC name of [4-[(Z)-(carbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] 3-bromobenzoate (CID 6302492) is [4-[(Z)-(carbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] 3-bromobenzoate.
What is the SMILES notation for [4-[(Z)-(carbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] 3-bromobenzoate?
The canonical SMILES for [4-[(Z)-(carbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] 3-bromobenzoate is COc1cc(/C=N\NC(N)=S)ccc1OC(=O)c1cccc(Br)c1.
What is the InChIKey of [4-[(Z)-(carbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] 3-bromobenzoate?
The InChIKey is VHKPTFWSQRYASL-OCKHKDLRSA-N. The full InChI is InChI=1S/C16H14BrN3O3S/c1-22-14-7-10(9-19-20-16(18)24)5-6-13(14)23-15(21)11-3-2-4-12(17)8-11/h2-9H,1H3,(H3,18,20,24)/b19-9-.
What are the key properties of [4-[(Z)-(carbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] 3-bromobenzoate?
[4-[(Z)-(carbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] 3-bromobenzoate has a molecular weight of 408.28 g/mol, XLogP of 2.84, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-(carbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] 3-bromobenzoate is sourced from PubChem (CID 6302492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).