2-[4-[(carbamothioylhydrazinylidene)methyl]-5-chloro-2-ethoxyphenoxy]acetic acid

C12H14ClN3O4S — CID 168535799

IUPAC2-[4-[(carbamothioylhydrazinylidene)methyl]-5-chloro-2-ethoxyphenoxy]acetic acid
SMILESCCOc1cc(C=NNC(N)=S)c(Cl)cc1OCC(=O)O
InChIInChI=1S/C12H14ClN3O4S/c1-2-19-9-3-7(5-15-16-12(14)21)8(13)4-10(9)20-6-11(17)18/h3-5H,2,6H2,1H3,(H,17,18)(H3,14,16,21)
InChIKeyCIHHNGMZOQLTOU-UHFFFAOYSA-N
MW331.78 g/mol
LogP1.37
Rot. Bonds7

About 2-[4-[(carbamothioylhydrazinylidene)methyl]-5-chloro-2-ethoxyphenoxy]acetic acid

2-[4-[(carbamothioylhydrazinylidene)methyl]-5-chloro-2-ethoxyphenoxy]acetic acid (PubChem CID 168535799) has the molecular formula C12H14ClN3O4S and a molecular weight of 331.78 g/mol. Its IUPAC name is 2-[4-[(carbamothioylhydrazinylidene)methyl]-5-chloro-2-ethoxyphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[(carbamothioylhydrazinylidene)methyl]-5-chloro-2-ethoxyphenoxy]acetic acid
PubChem CID168535799
Molecular FormulaC12H14ClN3O4S
Molecular Weight331.78 g/mol
Exact Mass331.04
IUPAC Name2-[4-[(carbamothioylhydrazinylidene)methyl]-5-chloro-2-ethoxyphenoxy]acetic acid
SMILESCCOc1cc(C=NNC(N)=S)c(Cl)cc1OCC(=O)O
InChIInChI=1S/C12H14ClN3O4S/c1-2-19-9-3-7(5-15-16-12(14)21)8(13)4-10(9)20-6-11(17)18/h3-5H,2,6H2,1H3,(H,17,18)(H3,14,16,21)
InChIKeyCIHHNGMZOQLTOU-UHFFFAOYSA-N
XLogP1.37
TPSA106.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.78
LogP ≤ 51.37
H-Bond Donors ≤ 53
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

2-[5-bromo-4-[(Z)-(carbamoylhydrazinylidene)methyl]-2-ethoxyphenoxy]acetic acid
CID 19655705
2-[5-bromo-4-[(E)-(carbamoylhydrazinylidene)methyl]-2-ethoxyphenoxy]acetic acid
CID 19578401
[(Z)-(5-chloro-2-ethoxyphenyl)methylideneamino]thiourea
CID 5412812
2-[4-[(carbamoylhydrazinylidene)methyl]-5-chloro-2-methoxyphenoxy]acetamide
CID 168533326
2-[4-bromo-2-[(carbamothioylhydrazinylidene)methyl]phenoxy]acetic acid
CID 57368044
[[2-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]urea
CID 168533319
2-[5-chloro-2-ethoxy-4-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 168624712
[(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methylideneamino]thiourea
CID 168535289
methyl 4-[(carbamothioylhydrazinylidene)methyl]-3-ethoxybenzoate
CID 168535859
[(2-bromo-5-ethoxy-4-propoxyphenyl)methylideneamino]thiourea
CID 57360365
[(2-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]thiourea
CID 168535021
2-[4-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-5-chloro-2-ethoxyphenoxy]acetic acid
CID 168630610

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(carbamothioylhydrazinylidene)methyl]-5-chloro-2-ethoxyphenoxy]acetic acid?
The IUPAC name of 2-[4-[(carbamothioylhydrazinylidene)methyl]-5-chloro-2-ethoxyphenoxy]acetic acid (CID 168535799) is 2-[4-[(carbamothioylhydrazinylidene)methyl]-5-chloro-2-ethoxyphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[(carbamothioylhydrazinylidene)methyl]-5-chloro-2-ethoxyphenoxy]acetic acid?
The canonical SMILES for 2-[4-[(carbamothioylhydrazinylidene)methyl]-5-chloro-2-ethoxyphenoxy]acetic acid is CCOc1cc(C=NNC(N)=S)c(Cl)cc1OCC(=O)O.
What is the InChIKey of 2-[4-[(carbamothioylhydrazinylidene)methyl]-5-chloro-2-ethoxyphenoxy]acetic acid?
The InChIKey is CIHHNGMZOQLTOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O4S/c1-2-19-9-3-7(5-15-16-12(14)21)8(13)4-10(9)20-6-11(17)18/h3-5H,2,6H2,1H3,(H,17,18)(H3,14,16,21).
What are the key properties of 2-[4-[(carbamothioylhydrazinylidene)methyl]-5-chloro-2-ethoxyphenoxy]acetic acid?
2-[4-[(carbamothioylhydrazinylidene)methyl]-5-chloro-2-ethoxyphenoxy]acetic acid has a molecular weight of 331.78 g/mol, XLogP of 1.37, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(carbamothioylhydrazinylidene)methyl]-5-chloro-2-ethoxyphenoxy]acetic acid is sourced from PubChem (CID 168535799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).