[1-[(cyclohexylcarbamothioylhydrazinylidene)methyl]naphthalen-2-yl] 2,4-dichlorobenzoate

C25H23Cl2N3O2S — CID 3809207

IUPAC[1-[(cyclohexylcarbamothioylhydrazinylidene)methyl]naphthalen-2-yl] 2,4-dichlorobenzoate
SMILESO=C(Oc1ccc2ccccc2c1C=NNC(=S)NC1CCCCC1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C25H23Cl2N3O2S/c26-17-11-12-20(22(27)14-17)24(31)32-23-13-10-16-6-4-5-9-19(16)21(23)15-28-30-25(33)29-18-7-2-1-3-8-18/h4-6,9-15,18H,1-3,7-8H2,(H2,29,30,33)
InChIKeyNLKJIPQNBBGXRX-UHFFFAOYSA-N
MW500.45 g/mol
LogP6.50
Rot. Bonds5

About [1-[(cyclohexylcarbamothioylhydrazinylidene)methyl]naphthalen-2-yl] 2,4-dichlorobenzoate

[1-[(cyclohexylcarbamothioylhydrazinylidene)methyl]naphthalen-2-yl] 2,4-dichlorobenzoate (PubChem CID 3809207) has the molecular formula C25H23Cl2N3O2S and a molecular weight of 500.45 g/mol. Its IUPAC name is [1-[(cyclohexylcarbamothioylhydrazinylidene)methyl]naphthalen-2-yl] 2,4-dichlorobenzoate.

Molecular Properties

Compound Name[1-[(cyclohexylcarbamothioylhydrazinylidene)methyl]naphthalen-2-yl] 2,4-dichlorobenzoate
PubChem CID3809207
Molecular FormulaC25H23Cl2N3O2S
Molecular Weight500.45 g/mol
Exact Mass499.09
IUPAC Name[1-[(cyclohexylcarbamothioylhydrazinylidene)methyl]naphthalen-2-yl] 2,4-dichlorobenzoate
SMILESO=C(Oc1ccc2ccccc2c1C=NNC(=S)NC1CCCCC1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C25H23Cl2N3O2S/c26-17-11-12-20(22(27)14-17)24(31)32-23-13-10-16-6-4-5-9-19(16)21(23)15-28-30-25(33)29-18-7-2-1-3-8-18/h4-6,9-15,18H,1-3,7-8H2,(H2,29,30,33)
InChIKeyNLKJIPQNBBGXRX-UHFFFAOYSA-N
XLogP6.50
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.45
LogP ≤ 56.50
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

[1-[(Z)-[(2,4-dichlorobenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 2-chlorobenzoate
CID 6305314
[1-[[[2-(4-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 2,4-dichlorobenzoate
CID 5092147
[1-[(Z)-[[2-(2-methylphenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 2,4-dichlorobenzoate
CID 6060146
[1-[[(2-methoxybenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 2,4-dichlorobenzoate
CID 3739553
[1-[(tetradecanoylhydrazinylidene)methyl]naphthalen-2-yl] 2,4-dichlorobenzoate
CID 3833996
[1-[[(4-bromobenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 2,4-dichlorobenzoate
CID 3743667
[1-[(pyridine-4-carbonylhydrazinylidene)methyl]naphthalen-2-yl] 2,4-dichlorobenzoate
CID 4987854
[1-[(Z)-(dodecanoylhydrazinylidene)methyl]naphthalen-2-yl] 2,4-dichlorobenzoate
CID 6241959
[4-bromo-2-[(cyclohexylcarbamothioylhydrazinylidene)methyl]phenyl] 2-chlorobenzoate
CID 3535914
[1-[[[2-(4-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 2,4-dichlorobenzoate
CID 4200719
[1-[(2-chlorophenyl)iminomethyl]naphthalen-2-yl] 2,4-dichlorobenzoate
CID 3950984
[1-[[[2-[(3,4-dichlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 2,4-dichlorobenzoate
CID 3760583

Frequently Asked Questions

What is the IUPAC name of [1-[(cyclohexylcarbamothioylhydrazinylidene)methyl]naphthalen-2-yl] 2,4-dichlorobenzoate?
The IUPAC name of [1-[(cyclohexylcarbamothioylhydrazinylidene)methyl]naphthalen-2-yl] 2,4-dichlorobenzoate (CID 3809207) is [1-[(cyclohexylcarbamothioylhydrazinylidene)methyl]naphthalen-2-yl] 2,4-dichlorobenzoate.
What is the SMILES notation for [1-[(cyclohexylcarbamothioylhydrazinylidene)methyl]naphthalen-2-yl] 2,4-dichlorobenzoate?
The canonical SMILES for [1-[(cyclohexylcarbamothioylhydrazinylidene)methyl]naphthalen-2-yl] 2,4-dichlorobenzoate is O=C(Oc1ccc2ccccc2c1C=NNC(=S)NC1CCCCC1)c1ccc(Cl)cc1Cl.
What is the InChIKey of [1-[(cyclohexylcarbamothioylhydrazinylidene)methyl]naphthalen-2-yl] 2,4-dichlorobenzoate?
The InChIKey is NLKJIPQNBBGXRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23Cl2N3O2S/c26-17-11-12-20(22(27)14-17)24(31)32-23-13-10-16-6-4-5-9-19(16)21(23)15-28-30-25(33)29-18-7-2-1-3-8-18/h4-6,9-15,18H,1-3,7-8H2,(H2,29,30,33).
What are the key properties of [1-[(cyclohexylcarbamothioylhydrazinylidene)methyl]naphthalen-2-yl] 2,4-dichlorobenzoate?
[1-[(cyclohexylcarbamothioylhydrazinylidene)methyl]naphthalen-2-yl] 2,4-dichlorobenzoate has a molecular weight of 500.45 g/mol, XLogP of 6.50, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(cyclohexylcarbamothioylhydrazinylidene)methyl]naphthalen-2-yl] 2,4-dichlorobenzoate is sourced from PubChem (CID 3809207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).