[4-bromo-2-[(cyclohexylcarbamothioylhydrazinylidene)methyl]phenyl] 4-chlorobenzoate

C21H21BrClN3O2S — CID 3810169

IUPAC[4-bromo-2-[(cyclohexylcarbamothioylhydrazinylidene)methyl]phenyl] 4-chlorobenzoate
SMILESO=C(Oc1ccc(Br)cc1C=NNC(=S)NC1CCCCC1)c1ccc(Cl)cc1
InChIInChI=1S/C21H21BrClN3O2S/c22-16-8-11-19(28-20(27)14-6-9-17(23)10-7-14)15(12-16)13-24-26-21(29)25-18-4-2-1-3-5-18/h6-13,18H,1-5H2,(H2,25,26,29)
InChIKeyVDTDAFAOBJSQEF-UHFFFAOYSA-N
MW494.84 g/mol
LogP5.45
Rot. Bonds5

About [4-bromo-2-[(cyclohexylcarbamothioylhydrazinylidene)methyl]phenyl] 4-chlorobenzoate

[4-bromo-2-[(cyclohexylcarbamothioylhydrazinylidene)methyl]phenyl] 4-chlorobenzoate (PubChem CID 3810169) has the molecular formula C21H21BrClN3O2S and a molecular weight of 494.84 g/mol. Its IUPAC name is [4-bromo-2-[(cyclohexylcarbamothioylhydrazinylidene)methyl]phenyl] 4-chlorobenzoate.

Molecular Properties

Compound Name[4-bromo-2-[(cyclohexylcarbamothioylhydrazinylidene)methyl]phenyl] 4-chlorobenzoate
PubChem CID3810169
Molecular FormulaC21H21BrClN3O2S
Molecular Weight494.84 g/mol
Exact Mass493.02
IUPAC Name[4-bromo-2-[(cyclohexylcarbamothioylhydrazinylidene)methyl]phenyl] 4-chlorobenzoate
SMILESO=C(Oc1ccc(Br)cc1C=NNC(=S)NC1CCCCC1)c1ccc(Cl)cc1
InChIInChI=1S/C21H21BrClN3O2S/c22-16-8-11-19(28-20(27)14-6-9-17(23)10-7-14)15(12-16)13-24-26-21(29)25-18-4-2-1-3-5-18/h6-13,18H,1-5H2,(H2,25,26,29)
InChIKeyVDTDAFAOBJSQEF-UHFFFAOYSA-N
XLogP5.45
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.84
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(cyclohexylcarbamothioylhydrazinylidene)methyl]phenyl] 2-chlorobenzoate
CID 3535914
[4-bromo-2-[[(4-bromobenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 3534843
[2-[(Z)-[[2,2-bis(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]-4-bromophenyl] 4-chlorobenzoate
CID 6063373
[4-bromo-2-[[[2-(4-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 3693192
[4-bromo-2-[[[2-(3-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 5199738
[4-bromo-2-[[(2-fluorobenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 4155422
[4-bromo-2-[[(5-bromo-2-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 4176873
[4-bromo-2-[(Z)-[[2-(2,5-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 6075626
[4-bromo-2-[[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 3973444
[4-bromo-2-[[[2-(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 4166243
[4-bromo-2-[[[2-(4-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 5112810
[4-bromo-2-[(carbamothioylhydrazinylidene)methyl]phenyl] benzoate
CID 1001880

Frequently Asked Questions

What is the IUPAC name of [4-bromo-2-[(cyclohexylcarbamothioylhydrazinylidene)methyl]phenyl] 4-chlorobenzoate?
The IUPAC name of [4-bromo-2-[(cyclohexylcarbamothioylhydrazinylidene)methyl]phenyl] 4-chlorobenzoate (CID 3810169) is [4-bromo-2-[(cyclohexylcarbamothioylhydrazinylidene)methyl]phenyl] 4-chlorobenzoate.
What is the SMILES notation for [4-bromo-2-[(cyclohexylcarbamothioylhydrazinylidene)methyl]phenyl] 4-chlorobenzoate?
The canonical SMILES for [4-bromo-2-[(cyclohexylcarbamothioylhydrazinylidene)methyl]phenyl] 4-chlorobenzoate is O=C(Oc1ccc(Br)cc1C=NNC(=S)NC1CCCCC1)c1ccc(Cl)cc1.
What is the InChIKey of [4-bromo-2-[(cyclohexylcarbamothioylhydrazinylidene)methyl]phenyl] 4-chlorobenzoate?
The InChIKey is VDTDAFAOBJSQEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrClN3O2S/c22-16-8-11-19(28-20(27)14-6-9-17(23)10-7-14)15(12-16)13-24-26-21(29)25-18-4-2-1-3-5-18/h6-13,18H,1-5H2,(H2,25,26,29).
What are the key properties of [4-bromo-2-[(cyclohexylcarbamothioylhydrazinylidene)methyl]phenyl] 4-chlorobenzoate?
[4-bromo-2-[(cyclohexylcarbamothioylhydrazinylidene)methyl]phenyl] 4-chlorobenzoate has a molecular weight of 494.84 g/mol, XLogP of 5.45, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-2-[(cyclohexylcarbamothioylhydrazinylidene)methyl]phenyl] 4-chlorobenzoate is sourced from PubChem (CID 3810169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).