[4-bromo-2-[(Z)-(carbamothioylhydrazinylidene)methyl]phenyl] 3,4-dimethoxybenzoate

C17H16BrN3O4S — CID 6108948

IUPAC[4-bromo-2-[(Z)-(carbamothioylhydrazinylidene)methyl]phenyl] 3,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc(Br)cc2/C=N\NC(N)=S)cc1OC
InChIInChI=1S/C17H16BrN3O4S/c1-23-14-5-3-10(8-15(14)24-2)16(22)25-13-6-4-12(18)7-11(13)9-20-21-17(19)26/h3-9H,1-2H3,(H3,19,21,26)/b20-9-
InChIKeySPFVGPQFCOBFEQ-UKWGHVSLSA-N
MW438.30 g/mol
LogP2.85
Rot. Bonds6

About [4-bromo-2-[(Z)-(carbamothioylhydrazinylidene)methyl]phenyl] 3,4-dimethoxybenzoate

[4-bromo-2-[(Z)-(carbamothioylhydrazinylidene)methyl]phenyl] 3,4-dimethoxybenzoate (PubChem CID 6108948) has the molecular formula C17H16BrN3O4S and a molecular weight of 438.30 g/mol. Its IUPAC name is [4-bromo-2-[(Z)-(carbamothioylhydrazinylidene)methyl]phenyl] 3,4-dimethoxybenzoate.

Molecular Properties

Compound Name[4-bromo-2-[(Z)-(carbamothioylhydrazinylidene)methyl]phenyl] 3,4-dimethoxybenzoate
PubChem CID6108948
Molecular FormulaC17H16BrN3O4S
Molecular Weight438.30 g/mol
Exact Mass437.00
IUPAC Name[4-bromo-2-[(Z)-(carbamothioylhydrazinylidene)methyl]phenyl] 3,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc(Br)cc2/C=N\NC(N)=S)cc1OC
InChIInChI=1S/C17H16BrN3O4S/c1-23-14-5-3-10(8-15(14)24-2)16(22)25-13-6-4-12(18)7-11(13)9-20-21-17(19)26/h3-9H,1-2H3,(H3,19,21,26)/b20-9-
InChIKeySPFVGPQFCOBFEQ-UKWGHVSLSA-N
XLogP2.85
TPSA95.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.30
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

[4-bromo-2-[[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate
CID 3793767
[4-bromo-2-[(carbamothioylhydrazinylidene)methyl]phenyl] benzoate
CID 1001880
[4-bromo-2-[(Z)-[(3-bromobenzoyl)hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate
CID 6000864
[4-bromo-2-[[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]phenyl] benzoate
CID 4598827
[4-bromo-2-[(Z)-[(2-hydroxybenzoyl)hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate
CID 6018790
[4-[(Z)-(carbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] 3-bromobenzoate
CID 6302492
[4-bromo-2-[(hexadecanoylhydrazinylidene)methyl]phenyl] 3,4-dimethoxybenzoate
CID 3858566
[4-bromo-2-[(tetradecanoylhydrazinylidene)methyl]phenyl] 3,4-dimethoxybenzoate
CID 3677989
[4-bromo-2-[[[2-(2-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate
CID 3563425
[4-bromo-2-[(Z)-[[2-(3-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate
CID 6030700
[4-bromo-2-[(Z)-[(2-naphthalen-1-yloxyacetyl)hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate
CID 6103188
[4-bromo-2-[(Z)-[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 6036545

Frequently Asked Questions

What is the IUPAC name of [4-bromo-2-[(Z)-(carbamothioylhydrazinylidene)methyl]phenyl] 3,4-dimethoxybenzoate?
The IUPAC name of [4-bromo-2-[(Z)-(carbamothioylhydrazinylidene)methyl]phenyl] 3,4-dimethoxybenzoate (CID 6108948) is [4-bromo-2-[(Z)-(carbamothioylhydrazinylidene)methyl]phenyl] 3,4-dimethoxybenzoate.
What is the SMILES notation for [4-bromo-2-[(Z)-(carbamothioylhydrazinylidene)methyl]phenyl] 3,4-dimethoxybenzoate?
The canonical SMILES for [4-bromo-2-[(Z)-(carbamothioylhydrazinylidene)methyl]phenyl] 3,4-dimethoxybenzoate is COc1ccc(C(=O)Oc2ccc(Br)cc2/C=N\NC(N)=S)cc1OC.
What is the InChIKey of [4-bromo-2-[(Z)-(carbamothioylhydrazinylidene)methyl]phenyl] 3,4-dimethoxybenzoate?
The InChIKey is SPFVGPQFCOBFEQ-UKWGHVSLSA-N. The full InChI is InChI=1S/C17H16BrN3O4S/c1-23-14-5-3-10(8-15(14)24-2)16(22)25-13-6-4-12(18)7-11(13)9-20-21-17(19)26/h3-9H,1-2H3,(H3,19,21,26)/b20-9-.
What are the key properties of [4-bromo-2-[(Z)-(carbamothioylhydrazinylidene)methyl]phenyl] 3,4-dimethoxybenzoate?
[4-bromo-2-[(Z)-(carbamothioylhydrazinylidene)methyl]phenyl] 3,4-dimethoxybenzoate has a molecular weight of 438.30 g/mol, XLogP of 2.85, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-2-[(Z)-(carbamothioylhydrazinylidene)methyl]phenyl] 3,4-dimethoxybenzoate is sourced from PubChem (CID 6108948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).