ethyl 4-[5-[(carbamothioylhydrazinylidene)methyl]furan-2-yl]benzoate

C15H15N3O3S — CID 57360938

IUPACethyl 4-[5-[(carbamothioylhydrazinylidene)methyl]furan-2-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2ccc(C=NNC(N)=S)o2)cc1
InChIInChI=1S/C15H15N3O3S/c1-2-20-14(19)11-5-3-10(4-6-11)13-8-7-12(21-13)9-17-18-15(16)22/h3-9H,2H2,1H3,(H3,16,18,22)
InChIKeyWSCUWAIRHRHGFX-UHFFFAOYSA-N
MW317.37 g/mol
LogP2.29
Rot. Bonds5

About ethyl 4-[5-[(carbamothioylhydrazinylidene)methyl]furan-2-yl]benzoate

ethyl 4-[5-[(carbamothioylhydrazinylidene)methyl]furan-2-yl]benzoate (PubChem CID 57360938) has the molecular formula C15H15N3O3S and a molecular weight of 317.37 g/mol. Its IUPAC name is ethyl 4-[5-[(carbamothioylhydrazinylidene)methyl]furan-2-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[5-[(carbamothioylhydrazinylidene)methyl]furan-2-yl]benzoate
PubChem CID57360938
Molecular FormulaC15H15N3O3S
Molecular Weight317.37 g/mol
Exact Mass317.08
IUPAC Nameethyl 4-[5-[(carbamothioylhydrazinylidene)methyl]furan-2-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2ccc(C=NNC(N)=S)o2)cc1
InChIInChI=1S/C15H15N3O3S/c1-2-20-14(19)11-5-3-10(4-6-11)13-8-7-12(21-13)9-17-18-15(16)22/h3-9H,2H2,1H3,(H3,16,18,22)
InChIKeyWSCUWAIRHRHGFX-UHFFFAOYSA-N
XLogP2.29
TPSA89.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[5-[(carbamoylhydrazinylidene)methyl]furan-2-yl]benzoate
CID 840770
[(Z)-[5-(4-methylphenyl)furan-2-yl]methylideneamino]thiourea
CID 5419039
ethyl 4-[5-[(Z)-[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]furan-2-yl]benzoate
CID 9179490
ethyl 4-[5-[(E)-hydroxyiminomethyl]furan-2-yl]benzoate
CID 5343083
butyl 4-[5-[(methylcarbamothioylhydrazinylidene)methyl]furan-2-yl]benzoate
CID 3475419
ethyl 4-[5-[(Z)-(diaminomethylidenehydrazinylidene)methyl]furan-2-yl]benzoate
CID 9058207
ethyl 4-[5-[(Z)-[[2-(2,5-dimethylphenyl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate
CID 126370415
ethyl 4-[5-[[[2-(2,6-dimethylanilino)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate
CID 3275052
ethyl 4-[5-[(Z)-[[2-(4-chlorophenyl)sulfanylacetyl]hydrazinylidene]methyl]furan-2-yl]benzoate
CID 94831827
ethyl 4-[5-[[(2,4-dimethoxybenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoate
CID 4554513
ethyl 4-[5-[(E)-[[2-(2,4,6-tribromophenoxy)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate
CID 44615970
ethyl 4-[5-[(Z)-[[2-(furan-2-ylmethylamino)-2-oxoacetyl]hydrazinylidene]methyl]furan-2-yl]benzoate
CID 9352907

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-[(carbamothioylhydrazinylidene)methyl]furan-2-yl]benzoate?
The IUPAC name of ethyl 4-[5-[(carbamothioylhydrazinylidene)methyl]furan-2-yl]benzoate (CID 57360938) is ethyl 4-[5-[(carbamothioylhydrazinylidene)methyl]furan-2-yl]benzoate.
What is the SMILES notation for ethyl 4-[5-[(carbamothioylhydrazinylidene)methyl]furan-2-yl]benzoate?
The canonical SMILES for ethyl 4-[5-[(carbamothioylhydrazinylidene)methyl]furan-2-yl]benzoate is CCOC(=O)c1ccc(-c2ccc(C=NNC(N)=S)o2)cc1.
What is the InChIKey of ethyl 4-[5-[(carbamothioylhydrazinylidene)methyl]furan-2-yl]benzoate?
The InChIKey is WSCUWAIRHRHGFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O3S/c1-2-20-14(19)11-5-3-10(4-6-11)13-8-7-12(21-13)9-17-18-15(16)22/h3-9H,2H2,1H3,(H3,16,18,22).
What are the key properties of ethyl 4-[5-[(carbamothioylhydrazinylidene)methyl]furan-2-yl]benzoate?
ethyl 4-[5-[(carbamothioylhydrazinylidene)methyl]furan-2-yl]benzoate has a molecular weight of 317.37 g/mol, XLogP of 2.29, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-[(carbamothioylhydrazinylidene)methyl]furan-2-yl]benzoate is sourced from PubChem (CID 57360938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).