ethyl 2-[4-[(carbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]acetate

C13H17N3O4S — CID 4279032

IUPACethyl 2-[4-[(carbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]acetate
SMILESCCOC(=O)COc1ccc(C=NNC(N)=S)cc1OC
InChIInChI=1S/C13H17N3O4S/c1-3-19-12(17)8-20-10-5-4-9(6-11(10)18-2)7-15-16-13(14)21/h4-7H,3,8H2,1-2H3,(H3,14,16,21)
InChIKeyVDFCFDCWNTYKKN-UHFFFAOYSA-N
MW311.36 g/mol
LogP0.80
Rot. Bonds7

About ethyl 2-[4-[(carbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]acetate

ethyl 2-[4-[(carbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]acetate (PubChem CID 4279032) has the molecular formula C13H17N3O4S and a molecular weight of 311.36 g/mol. Its IUPAC name is ethyl 2-[4-[(carbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[(carbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]acetate
PubChem CID4279032
Molecular FormulaC13H17N3O4S
Molecular Weight311.36 g/mol
Exact Mass311.09
IUPAC Nameethyl 2-[4-[(carbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]acetate
SMILESCCOC(=O)COc1ccc(C=NNC(N)=S)cc1OC
InChIInChI=1S/C13H17N3O4S/c1-3-19-12(17)8-20-10-5-4-9(6-11(10)18-2)7-15-16-13(14)21/h4-7H,3,8H2,1-2H3,(H3,14,16,21)
InChIKeyVDFCFDCWNTYKKN-UHFFFAOYSA-N
XLogP0.80
TPSA95.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 50.80
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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze ethyl 2-[4-[(carbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]acetate with MolForge

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Related Compounds

2-[4-[(carbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]acetamide
CID 57363037
2-[4-[(carbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]acetic acid
CID 803110
[(E)-(3,4-dimethoxyphenyl)methylideneamino]thiourea
CID 6474566
2-[4-[(carbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]-N-(4-methoxyphenyl)acetamide
CID 168534931
[(Z)-(3,4-diethoxyphenyl)methylideneamino]thiourea
CID 5354424
ethyl N-[(4-ethoxy-3-methoxyphenyl)methylideneamino]carbamate
CID 2590100
ethyl 2-[4-[[(4-amino-5-methyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2-methoxyphenoxy]acetate
CID 5110362
propan-2-yl 2-[4-[(carbamoylhydrazinylidene)methyl]-2-methoxyphenoxy]acetate
CID 168533376
2-[4-[(E)-(carbamoylhydrazinylidene)methyl]-2-methoxyphenoxy]-N-[(E)-(3,4-diethoxyphenyl)methylideneamino]acetamide
CID 19655720
2-[2-methoxy-4-[(Z)-[(4-methoxyphenyl)carbamothioylhydrazinylidene]methyl]phenoxy]acetamide
CID 7933988
ethyl 2-[4-[[[3-(2-bromoanilino)-3-oxopropanoyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetate
CID 3990528
ethyl 2-[4-[[[3-(2-chloroanilino)-3-oxopropanoyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetate
CID 4556147

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(carbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]acetate?
The IUPAC name of ethyl 2-[4-[(carbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]acetate (CID 4279032) is ethyl 2-[4-[(carbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]acetate.
What is the SMILES notation for ethyl 2-[4-[(carbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]acetate?
The canonical SMILES for ethyl 2-[4-[(carbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]acetate is CCOC(=O)COc1ccc(C=NNC(N)=S)cc1OC.
What is the InChIKey of ethyl 2-[4-[(carbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]acetate?
The InChIKey is VDFCFDCWNTYKKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4S/c1-3-19-12(17)8-20-10-5-4-9(6-11(10)18-2)7-15-16-13(14)21/h4-7H,3,8H2,1-2H3,(H3,14,16,21).
What are the key properties of ethyl 2-[4-[(carbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]acetate?
ethyl 2-[4-[(carbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]acetate has a molecular weight of 311.36 g/mol, XLogP of 0.80, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[(carbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]acetate is sourced from PubChem (CID 4279032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).