ethyl 3-[3-[(carbamothioylhydrazinylidene)methyl]phenoxy]propanoate

C13H17N3O3S — CID 168535660

IUPACethyl 3-[3-[(carbamothioylhydrazinylidene)methyl]phenoxy]propanoate
SMILESCCOC(=O)CCOc1cccc(C=NNC(N)=S)c1
InChIInChI=1S/C13H17N3O3S/c1-2-18-12(17)6-7-19-11-5-3-4-10(8-11)9-15-16-13(14)20/h3-5,8-9H,2,6-7H2,1H3,(H3,14,16,20)
InChIKeyDLIJPVSCZZWXPT-UHFFFAOYSA-N
MW295.36 g/mol
LogP1.19
Rot. Bonds7

About ethyl 3-[3-[(carbamothioylhydrazinylidene)methyl]phenoxy]propanoate

ethyl 3-[3-[(carbamothioylhydrazinylidene)methyl]phenoxy]propanoate (PubChem CID 168535660) has the molecular formula C13H17N3O3S and a molecular weight of 295.36 g/mol. Its IUPAC name is ethyl 3-[3-[(carbamothioylhydrazinylidene)methyl]phenoxy]propanoate.

Molecular Properties

Compound Nameethyl 3-[3-[(carbamothioylhydrazinylidene)methyl]phenoxy]propanoate
PubChem CID168535660
Molecular FormulaC13H17N3O3S
Molecular Weight295.36 g/mol
Exact Mass295.10
IUPAC Nameethyl 3-[3-[(carbamothioylhydrazinylidene)methyl]phenoxy]propanoate
SMILESCCOC(=O)CCOc1cccc(C=NNC(N)=S)c1
InChIInChI=1S/C13H17N3O3S/c1-2-18-12(17)6-7-19-11-5-3-4-10(8-11)9-15-16-13(14)20/h3-5,8-9H,2,6-7H2,1H3,(H3,14,16,20)
InChIKeyDLIJPVSCZZWXPT-UHFFFAOYSA-N
XLogP1.19
TPSA85.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 51.19
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

[(3-butoxyphenyl)methylideneamino]urea
CID 168531918
[[3-[(4-methylphenyl)methoxy]phenyl]methylideneamino]thiourea
CID 900233
[[3-(3-cyanopropoxy)phenyl]methylideneamino]thiourea
CID 168535642
ethyl 5-[3-[(diaminomethylidenehydrazinylidene)methyl]phenoxy]pentanoate
CID 168592145
[3-[(Z)-(carbamothioylhydrazinylidene)methyl]phenyl] 4-methylbenzoate
CID 5426343
ethyl 3-(3-hydroxyphenoxy)propanoate
CID 156769963
5-[[3-[(carbamothioylhydrazinylidene)methyl]phenoxy]methyl]furan-2-carboxylic acid
CID 168535569
[(Z)-(3-methylphenyl)methylideneamino]thiourea
CID 5375307
N-[[3-[2-(4-methylphenoxy)ethoxy]phenyl]methylideneamino]acetamide
CID 5154749
N-methyl-N'-[(Z)-(3-propoxyphenyl)methylideneamino]oxamide
CID 8989199
N-propan-2-yl-N'-[(Z)-(3-propoxyphenyl)methylideneamino]oxamide
CID 8989195
ethyl 2-[3-[(E)-[(4-ethoxybenzoyl)hydrazinylidene]methyl]phenoxy]acetate
CID 17246379

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-[(carbamothioylhydrazinylidene)methyl]phenoxy]propanoate?
The IUPAC name of ethyl 3-[3-[(carbamothioylhydrazinylidene)methyl]phenoxy]propanoate (CID 168535660) is ethyl 3-[3-[(carbamothioylhydrazinylidene)methyl]phenoxy]propanoate.
What is the SMILES notation for ethyl 3-[3-[(carbamothioylhydrazinylidene)methyl]phenoxy]propanoate?
The canonical SMILES for ethyl 3-[3-[(carbamothioylhydrazinylidene)methyl]phenoxy]propanoate is CCOC(=O)CCOc1cccc(C=NNC(N)=S)c1.
What is the InChIKey of ethyl 3-[3-[(carbamothioylhydrazinylidene)methyl]phenoxy]propanoate?
The InChIKey is DLIJPVSCZZWXPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3S/c1-2-18-12(17)6-7-19-11-5-3-4-10(8-11)9-15-16-13(14)20/h3-5,8-9H,2,6-7H2,1H3,(H3,14,16,20).
What are the key properties of ethyl 3-[3-[(carbamothioylhydrazinylidene)methyl]phenoxy]propanoate?
ethyl 3-[3-[(carbamothioylhydrazinylidene)methyl]phenoxy]propanoate has a molecular weight of 295.36 g/mol, XLogP of 1.19, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-[(carbamothioylhydrazinylidene)methyl]phenoxy]propanoate is sourced from PubChem (CID 168535660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).