[4-[(cyclohexylcarbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] 4-propoxybenzoate

C25H31N3O4S — CID 4304514

IUPAC[4-[(cyclohexylcarbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] 4-propoxybenzoate
SMILESCCCOc1ccc(C(=O)Oc2ccc(C=NNC(=S)NC3CCCCC3)cc2OC)cc1
InChIInChI=1S/C25H31N3O4S/c1-3-15-31-21-12-10-19(11-13-21)24(29)32-22-14-9-18(16-23(22)30-2)17-26-28-25(33)27-20-7-5-4-6-8-20/h9-14,16-17,20H,3-8,15H2,1-2H3,(H2,27,28,33)
InChIKeyGDUOUVKZMVFFQC-UHFFFAOYSA-N
MW469.61 g/mol
LogP4.83
Rot. Bonds9

About [4-[(cyclohexylcarbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] 4-propoxybenzoate

[4-[(cyclohexylcarbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] 4-propoxybenzoate (PubChem CID 4304514) has the molecular formula C25H31N3O4S and a molecular weight of 469.61 g/mol. Its IUPAC name is [4-[(cyclohexylcarbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] 4-propoxybenzoate.

Molecular Properties

Compound Name[4-[(cyclohexylcarbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] 4-propoxybenzoate
PubChem CID4304514
Molecular FormulaC25H31N3O4S
Molecular Weight469.61 g/mol
Exact Mass469.20
IUPAC Name[4-[(cyclohexylcarbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] 4-propoxybenzoate
SMILESCCCOc1ccc(C(=O)Oc2ccc(C=NNC(=S)NC3CCCCC3)cc2OC)cc1
InChIInChI=1S/C25H31N3O4S/c1-3-15-31-21-12-10-19(11-13-21)24(29)32-22-14-9-18(16-23(22)30-2)17-26-28-25(33)27-20-7-5-4-6-8-20/h9-14,16-17,20H,3-8,15H2,1-2H3,(H2,27,28,33)
InChIKeyGDUOUVKZMVFFQC-UHFFFAOYSA-N
XLogP4.83
TPSA81.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.61
LogP ≤ 54.83
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

1-cyclohexyl-3-[(Z)-(3-methoxy-4-propoxyphenyl)methylideneamino]thiourea
CID 7933914
1-cyclohexyl-3-[(3,4-dimethoxyphenyl)methylideneamino]thiourea
CID 717820
1-cyclohexyl-3-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]thiourea
CID 5397037
1-cyclohexyl-3-[(3-methoxy-4-pentoxyphenyl)methylideneamino]thiourea
CID 19169990
1-cyclohexyl-3-[(E)-(3-methoxy-4-pentoxyphenyl)methylideneamino]thiourea
CID 98228966
1-cyclohexyl-3-[(4-ethoxy-3-methoxyphenyl)methylideneamino]thiourea
CID 4216944
[4-[(Z)-(dodecanoylhydrazinylidene)methyl]-2-methoxyphenyl] 4-propoxybenzoate
CID 6151199
[4-[(E)-[(4-tert-butylbenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-propoxybenzoate
CID 51061998
[2-methoxy-4-[(tetradecanoylhydrazinylidene)methyl]phenyl] 4-propoxybenzoate
CID 5020419
[4-[(cyclohexylcarbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] thiophene-2-carboxylate
CID 2387396
1-cyclohexyl-3-[(Z)-(3-ethoxy-4-propoxyphenyl)methylideneamino]thiourea
CID 112538633
[4-[[(2-anilino-2-oxoacetyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-propoxybenzoate
CID 3871529

Frequently Asked Questions

What is the IUPAC name of [4-[(cyclohexylcarbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] 4-propoxybenzoate?
The IUPAC name of [4-[(cyclohexylcarbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] 4-propoxybenzoate (CID 4304514) is [4-[(cyclohexylcarbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] 4-propoxybenzoate.
What is the SMILES notation for [4-[(cyclohexylcarbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] 4-propoxybenzoate?
The canonical SMILES for [4-[(cyclohexylcarbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] 4-propoxybenzoate is CCCOc1ccc(C(=O)Oc2ccc(C=NNC(=S)NC3CCCCC3)cc2OC)cc1.
What is the InChIKey of [4-[(cyclohexylcarbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] 4-propoxybenzoate?
The InChIKey is GDUOUVKZMVFFQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O4S/c1-3-15-31-21-12-10-19(11-13-21)24(29)32-22-14-9-18(16-23(22)30-2)17-26-28-25(33)27-20-7-5-4-6-8-20/h9-14,16-17,20H,3-8,15H2,1-2H3,(H2,27,28,33).
What are the key properties of [4-[(cyclohexylcarbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] 4-propoxybenzoate?
[4-[(cyclohexylcarbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] 4-propoxybenzoate has a molecular weight of 469.61 g/mol, XLogP of 4.83, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(cyclohexylcarbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] 4-propoxybenzoate is sourced from PubChem (CID 4304514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).