[4-[(cyclohexylcarbamothioylhydrazinylidene)methyl]phenyl] 2-iodobenzoate

C21H22IN3O2S — CID 3485483

IUPAC[4-[(cyclohexylcarbamothioylhydrazinylidene)methyl]phenyl] 2-iodobenzoate
SMILESO=C(Oc1ccc(C=NNC(=S)NC2CCCCC2)cc1)c1ccccc1I
InChIInChI=1S/C21H22IN3O2S/c22-19-9-5-4-8-18(19)20(26)27-17-12-10-15(11-13-17)14-23-25-21(28)24-16-6-2-1-3-7-16/h4-5,8-14,16H,1-3,6-7H2,(H2,24,25,28)
InChIKeyLLXJLTVQWNYALH-UHFFFAOYSA-N
MW507.40 g/mol
LogP4.64
Rot. Bonds5

About [4-[(cyclohexylcarbamothioylhydrazinylidene)methyl]phenyl] 2-iodobenzoate

[4-[(cyclohexylcarbamothioylhydrazinylidene)methyl]phenyl] 2-iodobenzoate (PubChem CID 3485483) has the molecular formula C21H22IN3O2S and a molecular weight of 507.40 g/mol. Its IUPAC name is [4-[(cyclohexylcarbamothioylhydrazinylidene)methyl]phenyl] 2-iodobenzoate.

Molecular Properties

Compound Name[4-[(cyclohexylcarbamothioylhydrazinylidene)methyl]phenyl] 2-iodobenzoate
PubChem CID3485483
Molecular FormulaC21H22IN3O2S
Molecular Weight507.40 g/mol
Exact Mass507.05
IUPAC Name[4-[(cyclohexylcarbamothioylhydrazinylidene)methyl]phenyl] 2-iodobenzoate
SMILESO=C(Oc1ccc(C=NNC(=S)NC2CCCCC2)cc1)c1ccccc1I
InChIInChI=1S/C21H22IN3O2S/c22-19-9-5-4-8-18(19)20(26)27-17-12-10-15(11-13-17)14-23-25-21(28)24-16-6-2-1-3-7-16/h4-5,8-14,16H,1-3,6-7H2,(H2,24,25,28)
InChIKeyLLXJLTVQWNYALH-UHFFFAOYSA-N
XLogP4.64
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.40
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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-[(Z)-(carbamoylhydrazinylidene)methyl]phenyl] 2-iodobenzoate
CID 6024810
[4-[(Z)-[(4-methylbenzoyl)hydrazinylidene]methyl]phenyl] 2-iodobenzoate
CID 6294132
[4-[[(4-hydroxybenzoyl)hydrazinylidene]methyl]phenyl] 2-iodobenzoate
CID 3415609
[4-[(E)-[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-iodobenzoate
CID 51060758
[4-[[[2-(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-iodobenzoate
CID 4296831
[4-[(Z)-[[2-(3,4-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-iodobenzoate
CID 6258264
[4-[[(2-iodobenzoyl)hydrazinylidene]methyl]phenyl] 2-bromobenzoate
CID 75087729
1-cyclohexyl-3-[(E)-(4-ethylphenyl)methylideneamino]thiourea
CID 42991509
[4-[[[2-(4-ethoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-iodobenzoate
CID 4674193
[4-[(Z)-[(2-naphthalen-1-yloxyacetyl)hydrazinylidene]methyl]phenyl] 2-iodobenzoate
CID 6036518
[4-[[[4-(benzenesulfonamido)benzoyl]hydrazinylidene]methyl]phenyl] 2-iodobenzoate
CID 4150709
[4-[[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]phenyl] 2-iodobenzoate
CID 3736032

Frequently Asked Questions

What is the IUPAC name of [4-[(cyclohexylcarbamothioylhydrazinylidene)methyl]phenyl] 2-iodobenzoate?
The IUPAC name of [4-[(cyclohexylcarbamothioylhydrazinylidene)methyl]phenyl] 2-iodobenzoate (CID 3485483) is [4-[(cyclohexylcarbamothioylhydrazinylidene)methyl]phenyl] 2-iodobenzoate.
What is the SMILES notation for [4-[(cyclohexylcarbamothioylhydrazinylidene)methyl]phenyl] 2-iodobenzoate?
The canonical SMILES for [4-[(cyclohexylcarbamothioylhydrazinylidene)methyl]phenyl] 2-iodobenzoate is O=C(Oc1ccc(C=NNC(=S)NC2CCCCC2)cc1)c1ccccc1I.
What is the InChIKey of [4-[(cyclohexylcarbamothioylhydrazinylidene)methyl]phenyl] 2-iodobenzoate?
The InChIKey is LLXJLTVQWNYALH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22IN3O2S/c22-19-9-5-4-8-18(19)20(26)27-17-12-10-15(11-13-17)14-23-25-21(28)24-16-6-2-1-3-7-16/h4-5,8-14,16H,1-3,6-7H2,(H2,24,25,28).
What are the key properties of [4-[(cyclohexylcarbamothioylhydrazinylidene)methyl]phenyl] 2-iodobenzoate?
[4-[(cyclohexylcarbamothioylhydrazinylidene)methyl]phenyl] 2-iodobenzoate has a molecular weight of 507.40 g/mol, XLogP of 4.64, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(cyclohexylcarbamothioylhydrazinylidene)methyl]phenyl] 2-iodobenzoate is sourced from PubChem (CID 3485483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).