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

C21H21BrClN3O2S — CID 3535914

IUPAC[4-bromo-2-[(cyclohexylcarbamothioylhydrazinylidene)methyl]phenyl] 2-chlorobenzoate
SMILESO=C(Oc1ccc(Br)cc1C=NNC(=S)NC1CCCCC1)c1ccccc1Cl
InChIInChI=1S/C21H21BrClN3O2S/c22-15-10-11-19(28-20(27)17-8-4-5-9-18(17)23)14(12-15)13-24-26-21(29)25-16-6-2-1-3-7-16/h4-5,8-13,16H,1-3,6-7H2,(H2,25,26,29)
InChIKeyIWWRQUSJEPTONO-UHFFFAOYSA-N
MW494.84 g/mol
LogP5.45
Rot. Bonds5

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

[4-bromo-2-[(cyclohexylcarbamothioylhydrazinylidene)methyl]phenyl] 2-chlorobenzoate (PubChem CID 3535914) has the molecular formula C21H21BrClN3O2S and a molecular weight of 494.84 g/mol. Its IUPAC name is [4-bromo-2-[(cyclohexylcarbamothioylhydrazinylidene)methyl]phenyl] 2-chlorobenzoate.

Molecular Properties

Compound Name[4-bromo-2-[(cyclohexylcarbamothioylhydrazinylidene)methyl]phenyl] 2-chlorobenzoate
PubChem CID3535914
Molecular FormulaC21H21BrClN3O2S
Molecular Weight494.84 g/mol
Exact Mass493.02
IUPAC Name[4-bromo-2-[(cyclohexylcarbamothioylhydrazinylidene)methyl]phenyl] 2-chlorobenzoate
SMILESO=C(Oc1ccc(Br)cc1C=NNC(=S)NC1CCCCC1)c1ccccc1Cl
InChIInChI=1S/C21H21BrClN3O2S/c22-15-10-11-19(28-20(27)17-8-4-5-9-18(17)23)14(12-15)13-24-26-21(29)25-16-6-2-1-3-7-16/h4-5,8-13,16H,1-3,6-7H2,(H2,25,26,29)
InChIKeyIWWRQUSJEPTONO-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] 4-chlorobenzoate
CID 3810169
[1-[(cyclohexylcarbamothioylhydrazinylidene)methyl]naphthalen-2-yl] 2,4-dichlorobenzoate
CID 3809207
[4-bromo-2-[(Z)-[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 6036545
[4-bromo-2-[[(2-hydroxy-2-phenylacetyl)hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 3823041
[4-bromo-2-[[[2-(2-bromo-4-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 3931534
[4-bromo-2-[[[2-(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 3563427
[4-bromo-2-[[[2-(4-fluoroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 5011844
[4-bromo-2-[[(2-naphthalen-2-yloxyacetyl)hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 5011763
[4-bromo-2-[(E)-[[2-(4-phenylmethoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 51060454
[4-bromo-2-[(E)-(2-naphthalen-2-yloxypropanoylhydrazinylidene)methyl]phenyl] 2-chlorobenzoate
CID 51060286
[4-bromo-2-[(Z)-[[2-(2-bromo-4-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 6157941
[4-bromo-2-[(Z)-[[2-(tetradecanoylamino)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 6249458

Frequently Asked Questions

What is the IUPAC name of [4-bromo-2-[(cyclohexylcarbamothioylhydrazinylidene)methyl]phenyl] 2-chlorobenzoate?
The IUPAC name of [4-bromo-2-[(cyclohexylcarbamothioylhydrazinylidene)methyl]phenyl] 2-chlorobenzoate (CID 3535914) is [4-bromo-2-[(cyclohexylcarbamothioylhydrazinylidene)methyl]phenyl] 2-chlorobenzoate.
What is the SMILES notation for [4-bromo-2-[(cyclohexylcarbamothioylhydrazinylidene)methyl]phenyl] 2-chlorobenzoate?
The canonical SMILES for [4-bromo-2-[(cyclohexylcarbamothioylhydrazinylidene)methyl]phenyl] 2-chlorobenzoate is O=C(Oc1ccc(Br)cc1C=NNC(=S)NC1CCCCC1)c1ccccc1Cl.
What is the InChIKey of [4-bromo-2-[(cyclohexylcarbamothioylhydrazinylidene)methyl]phenyl] 2-chlorobenzoate?
The InChIKey is IWWRQUSJEPTONO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrClN3O2S/c22-15-10-11-19(28-20(27)17-8-4-5-9-18(17)23)14(12-15)13-24-26-21(29)25-16-6-2-1-3-7-16/h4-5,8-13,16H,1-3,6-7H2,(H2,25,26,29).
What are the key properties of [4-bromo-2-[(cyclohexylcarbamothioylhydrazinylidene)methyl]phenyl] 2-chlorobenzoate?
[4-bromo-2-[(cyclohexylcarbamothioylhydrazinylidene)methyl]phenyl] 2-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] 2-chlorobenzoate is sourced from PubChem (CID 3535914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).