O-ethyl 2-[[2-[(E)-(ethoxycarbonylhydrazinylidene)methyl]phenyl]methylideneamino]ethanethioate;O-methyl 2-[[2-[(E)-(methoxycarbonylhydrazinylidene)methyl]phenyl]methylideneamino]ethanethioate

C28H34N6O6S2 — CID 172917136

IUPACO-ethyl 2-[[2-[(E)-(ethoxycarbonylhydrazinylidene)methyl]phenyl]methylideneamino]ethanethioate;O-methyl 2-[[2-[(E)-(methoxycarbonylhydrazinylidene)methyl]phenyl]methylideneamino]ethanethioate
SMILESCCOC(=O)N/N=C/c1ccccc1/C=N/CC(=S)OCC.COC(=O)N/N=C/c1ccccc1/C=N/CC(=S)OC
InChIInChI=1S/C15H19N3O3S.C13H15N3O3S/c1-3-20-14(22)11-16-9-12-7-5-6-8-13(12)10-17-18-15(19)21-4-2;1-18-12(20)9-14-7-10-5-3-4-6-11(10)8-15-16-13(17)19-2/h5-10H,3-4,11H2,1-2H3,(H,18,19);3-8H,9H2,1-2H3,(H,16,17)/b16-9+,17-10+;14-7+,15-8+
InChIKeyPIUPGRVKNMZKSA-HFIVMLETSA-N
MW614.75 g/mol
LogP4.32
Rot. Bonds12

About O-ethyl 2-[[2-[(E)-(ethoxycarbonylhydrazinylidene)methyl]phenyl]methylideneamino]ethanethioate;O-methyl 2-[[2-[(E)-(methoxycarbonylhydrazinylidene)methyl]phenyl]methylideneamino]ethanethioate

O-ethyl 2-[[2-[(E)-(ethoxycarbonylhydrazinylidene)methyl]phenyl]methylideneamino]ethanethioate;O-methyl 2-[[2-[(E)-(methoxycarbonylhydrazinylidene)methyl]phenyl]methylideneamino]ethanethioate (PubChem CID 172917136) has the molecular formula C28H34N6O6S2 and a molecular weight of 614.75 g/mol. Its IUPAC name is O-ethyl 2-[[2-[(E)-(ethoxycarbonylhydrazinylidene)methyl]phenyl]methylideneamino]ethanethioate;O-methyl 2-[[2-[(E)-(methoxycarbonylhydrazinylidene)methyl]phenyl]methylideneamino]ethanethioate.

Molecular Properties

Compound NameO-ethyl 2-[[2-[(E)-(ethoxycarbonylhydrazinylidene)methyl]phenyl]methylideneamino]ethanethioate;O-methyl 2-[[2-[(E)-(methoxycarbonylhydrazinylidene)methyl]phenyl]methylideneamino]ethanethioate
PubChem CID172917136
Molecular FormulaC28H34N6O6S2
Molecular Weight614.75 g/mol
Exact Mass614.20
IUPAC NameO-ethyl 2-[[2-[(E)-(ethoxycarbonylhydrazinylidene)methyl]phenyl]methylideneamino]ethanethioate;O-methyl 2-[[2-[(E)-(methoxycarbonylhydrazinylidene)methyl]phenyl]methylideneamino]ethanethioate
SMILESCCOC(=O)N/N=C/c1ccccc1/C=N/CC(=S)OCC.COC(=O)N/N=C/c1ccccc1/C=N/CC(=S)OC
InChIInChI=1S/C15H19N3O3S.C13H15N3O3S/c1-3-20-14(22)11-16-9-12-7-5-6-8-13(12)10-17-18-15(19)21-4-2;1-18-12(20)9-14-7-10-5-3-4-6-11(10)8-15-16-13(17)19-2/h5-10H,3-4,11H2,1-2H3,(H,18,19);3-8H,9H2,1-2H3,(H,16,17)/b16-9+,17-10+;14-7+,15-8+
InChIKeyPIUPGRVKNMZKSA-HFIVMLETSA-N
XLogP4.32
TPSA144.56 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.75
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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'}

Analyze O-ethyl 2-[[2-[(E)-(ethoxycarbonylhydrazinylidene)methyl]phenyl]methylideneamino]ethanethioate;O-methyl 2-[[2-[(E)-(methoxycarbonylhydrazinylidene)methyl]phenyl]methylideneamino]ethanethioate with MolForge

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Related Compounds

ethyl N-[(E)-(2-methylphenyl)methylideneamino]carbamate
CID 6861612
ethyl N-[(E)-(2-hydroxyphenyl)methylideneamino]carbamate
CID 135478857
ethyl N-[(Z)-naphthalen-1-ylmethylideneamino]carbamate
CID 5399199
methyl N-[(Z)-(2-ethoxyphenyl)methylideneamino]carbamate
CID 5417453
ethyl N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]carbamate
CID 135458848
2-[2-[(Z)-(ethoxycarbonylhydrazinylidene)methyl]phenoxy]acetate
CID 7612645
ethyl N-[[4-(N-phenylanilino)phenyl]methylideneamino]carbamate
CID 4538267
ethyl 2-[(2-methylphenyl)methylideneamino]acetate
CID 15468535
ethyl N-[(E)-(2-methylthiophen-3-yl)methylideneamino]carbamate
CID 17389114
ethyl N-[(Z)-[4-(N-methylanilino)phenyl]methylideneamino]carbamate
CID 6268460
methyl N-[(3-ethoxy-2-hydroxyphenyl)methylideneamino]carbamate
CID 2643022
ethyl N-[[4-(N-methylanilino)phenyl]methylideneamino]carbamate
CID 5093637

Frequently Asked Questions

What is the IUPAC name of O-ethyl 2-[[2-[(E)-(ethoxycarbonylhydrazinylidene)methyl]phenyl]methylideneamino]ethanethioate;O-methyl 2-[[2-[(E)-(methoxycarbonylhydrazinylidene)methyl]phenyl]methylideneamino]ethanethioate?
The IUPAC name of O-ethyl 2-[[2-[(E)-(ethoxycarbonylhydrazinylidene)methyl]phenyl]methylideneamino]ethanethioate;O-methyl 2-[[2-[(E)-(methoxycarbonylhydrazinylidene)methyl]phenyl]methylideneamino]ethanethioate (CID 172917136) is O-ethyl 2-[[2-[(E)-(ethoxycarbonylhydrazinylidene)methyl]phenyl]methylideneamino]ethanethioate;O-methyl 2-[[2-[(E)-(methoxycarbonylhydrazinylidene)methyl]phenyl]methylideneamino]ethanethioate.
What is the SMILES notation for O-ethyl 2-[[2-[(E)-(ethoxycarbonylhydrazinylidene)methyl]phenyl]methylideneamino]ethanethioate;O-methyl 2-[[2-[(E)-(methoxycarbonylhydrazinylidene)methyl]phenyl]methylideneamino]ethanethioate?
The canonical SMILES for O-ethyl 2-[[2-[(E)-(ethoxycarbonylhydrazinylidene)methyl]phenyl]methylideneamino]ethanethioate;O-methyl 2-[[2-[(E)-(methoxycarbonylhydrazinylidene)methyl]phenyl]methylideneamino]ethanethioate is CCOC(=O)N/N=C/c1ccccc1/C=N/CC(=S)OCC.COC(=O)N/N=C/c1ccccc1/C=N/CC(=S)OC.
What is the InChIKey of O-ethyl 2-[[2-[(E)-(ethoxycarbonylhydrazinylidene)methyl]phenyl]methylideneamino]ethanethioate;O-methyl 2-[[2-[(E)-(methoxycarbonylhydrazinylidene)methyl]phenyl]methylideneamino]ethanethioate?
The InChIKey is PIUPGRVKNMZKSA-HFIVMLETSA-N. The full InChI is InChI=1S/C15H19N3O3S.C13H15N3O3S/c1-3-20-14(22)11-16-9-12-7-5-6-8-13(12)10-17-18-15(19)21-4-2;1-18-12(20)9-14-7-10-5-3-4-6-11(10)8-15-16-13(17)19-2/h5-10H,3-4,11H2,1-2H3,(H,18,19);3-8H,9H2,1-2H3,(H,16,17)/b16-9+,17-10+;14-7+,15-8+.
What are the key properties of O-ethyl 2-[[2-[(E)-(ethoxycarbonylhydrazinylidene)methyl]phenyl]methylideneamino]ethanethioate;O-methyl 2-[[2-[(E)-(methoxycarbonylhydrazinylidene)methyl]phenyl]methylideneamino]ethanethioate?
O-ethyl 2-[[2-[(E)-(ethoxycarbonylhydrazinylidene)methyl]phenyl]methylideneamino]ethanethioate;O-methyl 2-[[2-[(E)-(methoxycarbonylhydrazinylidene)methyl]phenyl]methylideneamino]ethanethioate has a molecular weight of 614.75 g/mol, XLogP of 4.32, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for O-ethyl 2-[[2-[(E)-(ethoxycarbonylhydrazinylidene)methyl]phenyl]methylideneamino]ethanethioate;O-methyl 2-[[2-[(E)-(methoxycarbonylhydrazinylidene)methyl]phenyl]methylideneamino]ethanethioate is sourced from PubChem (CID 172917136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).