2-[4-[(carbamothioylhydrazinylidene)methyl]-2-ethoxy-6-nitrophenoxy]propanoic acid

C13H16N4O6S — CID 168535306

IUPAC2-[4-[(carbamothioylhydrazinylidene)methyl]-2-ethoxy-6-nitrophenoxy]propanoic acid
SMILESCCOc1cc(C=NNC(N)=S)cc([N+](=O)[O-])c1OC(C)C(=O)O
InChIInChI=1S/C13H16N4O6S/c1-3-22-10-5-8(6-15-16-13(14)24)4-9(17(20)21)11(10)23-7(2)12(18)19/h4-7H,3H2,1-2H3,(H,18,19)(H3,14,16,24)
InChIKeyBSSBLDMJBKCYKB-UHFFFAOYSA-N
MW356.36 g/mol
LogP1.01
Rot. Bonds8

About 2-[4-[(carbamothioylhydrazinylidene)methyl]-2-ethoxy-6-nitrophenoxy]propanoic acid

2-[4-[(carbamothioylhydrazinylidene)methyl]-2-ethoxy-6-nitrophenoxy]propanoic acid (PubChem CID 168535306) has the molecular formula C13H16N4O6S and a molecular weight of 356.36 g/mol. Its IUPAC name is 2-[4-[(carbamothioylhydrazinylidene)methyl]-2-ethoxy-6-nitrophenoxy]propanoic acid.

Molecular Properties

Compound Name2-[4-[(carbamothioylhydrazinylidene)methyl]-2-ethoxy-6-nitrophenoxy]propanoic acid
PubChem CID168535306
Molecular FormulaC13H16N4O6S
Molecular Weight356.36 g/mol
Exact Mass356.08
IUPAC Name2-[4-[(carbamothioylhydrazinylidene)methyl]-2-ethoxy-6-nitrophenoxy]propanoic acid
SMILESCCOc1cc(C=NNC(N)=S)cc([N+](=O)[O-])c1OC(C)C(=O)O
InChIInChI=1S/C13H16N4O6S/c1-3-22-10-5-8(6-15-16-13(14)24)4-9(17(20)21)11(10)23-7(2)12(18)19/h4-7H,3H2,1-2H3,(H,18,19)(H3,14,16,24)
InChIKeyBSSBLDMJBKCYKB-UHFFFAOYSA-N
XLogP1.01
TPSA149.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.36
LogP ≤ 51.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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

2-[2-ethoxy-4-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]-6-nitrophenoxy]propanoic acid
CID 168618281
N-[(E)-(3-ethoxy-4-methoxy-5-nitrophenyl)methylideneamino]pentanamide
CID 110506874
N-[(Z)-(3,4-diethoxy-5-nitrophenyl)methylideneamino]pyridine-4-carboxamide
CID 110514737
2-amino-N-[(Z)-(3,4-diethoxy-5-nitrophenyl)methylideneamino]benzamide
CID 110512071
[4-[(E)-(carbamothioylhydrazinylidene)methyl]-2-chloro-6-ethoxyphenyl] acetate
CID 19617998
methyl N-[(Z)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]carbamate
CID 135816495
ethyl 2-[2-bromo-4-[(carbamothioylhydrazinylidene)methyl]-6-ethoxyphenoxy]acetate
CID 168535693
[(E)-(3-chloro-5-ethoxy-4-methoxyphenyl)methylideneamino]thiourea
CID 19617965
N-[4-[(3,4-diethoxy-5-nitrophenyl)methylideneamino]phenyl]acetamide
CID 50887207
ethyl (2R)-2-[4-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]-2-ethoxy-6-nitrophenoxy]propanoate
CID 126407988
N-[(E)-(3-ethoxy-4-methoxy-5-nitrophenyl)methylideneamino]-3-nitrobenzamide
CID 110506741
N-[(E)-(3-ethoxy-5-nitro-4-propoxyphenyl)methylideneamino]methanamine
CID 110507305

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(carbamothioylhydrazinylidene)methyl]-2-ethoxy-6-nitrophenoxy]propanoic acid?
The IUPAC name of 2-[4-[(carbamothioylhydrazinylidene)methyl]-2-ethoxy-6-nitrophenoxy]propanoic acid (CID 168535306) is 2-[4-[(carbamothioylhydrazinylidene)methyl]-2-ethoxy-6-nitrophenoxy]propanoic acid.
What is the SMILES notation for 2-[4-[(carbamothioylhydrazinylidene)methyl]-2-ethoxy-6-nitrophenoxy]propanoic acid?
The canonical SMILES for 2-[4-[(carbamothioylhydrazinylidene)methyl]-2-ethoxy-6-nitrophenoxy]propanoic acid is CCOc1cc(C=NNC(N)=S)cc([N+](=O)[O-])c1OC(C)C(=O)O.
What is the InChIKey of 2-[4-[(carbamothioylhydrazinylidene)methyl]-2-ethoxy-6-nitrophenoxy]propanoic acid?
The InChIKey is BSSBLDMJBKCYKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O6S/c1-3-22-10-5-8(6-15-16-13(14)24)4-9(17(20)21)11(10)23-7(2)12(18)19/h4-7H,3H2,1-2H3,(H,18,19)(H3,14,16,24).
What are the key properties of 2-[4-[(carbamothioylhydrazinylidene)methyl]-2-ethoxy-6-nitrophenoxy]propanoic acid?
2-[4-[(carbamothioylhydrazinylidene)methyl]-2-ethoxy-6-nitrophenoxy]propanoic acid has a molecular weight of 356.36 g/mol, XLogP of 1.01, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(carbamothioylhydrazinylidene)methyl]-2-ethoxy-6-nitrophenoxy]propanoic acid is sourced from PubChem (CID 168535306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).