methyl 2-[4-[(carbamothioylhydrazinylidene)methyl]-2-iodo-6-methoxyphenoxy]acetate

C12H14IN3O4S — CID 168535781

IUPACmethyl 2-[4-[(carbamothioylhydrazinylidene)methyl]-2-iodo-6-methoxyphenoxy]acetate
SMILESCOC(=O)COc1c(I)cc(C=NNC(N)=S)cc1OC
InChIInChI=1S/C12H14IN3O4S/c1-18-9-4-7(5-15-16-12(14)21)3-8(13)11(9)20-6-10(17)19-2/h3-5H,6H2,1-2H3,(H3,14,16,21)
InChIKeyIBVYMTCAISOSMH-UHFFFAOYSA-N
MW423.23 g/mol
LogP1.02
Rot. Bonds6

About methyl 2-[4-[(carbamothioylhydrazinylidene)methyl]-2-iodo-6-methoxyphenoxy]acetate

methyl 2-[4-[(carbamothioylhydrazinylidene)methyl]-2-iodo-6-methoxyphenoxy]acetate (PubChem CID 168535781) has the molecular formula C12H14IN3O4S and a molecular weight of 423.23 g/mol. Its IUPAC name is methyl 2-[4-[(carbamothioylhydrazinylidene)methyl]-2-iodo-6-methoxyphenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[(carbamothioylhydrazinylidene)methyl]-2-iodo-6-methoxyphenoxy]acetate
PubChem CID168535781
Molecular FormulaC12H14IN3O4S
Molecular Weight423.23 g/mol
Exact Mass422.97
IUPAC Namemethyl 2-[4-[(carbamothioylhydrazinylidene)methyl]-2-iodo-6-methoxyphenoxy]acetate
SMILESCOC(=O)COc1c(I)cc(C=NNC(N)=S)cc1OC
InChIInChI=1S/C12H14IN3O4S/c1-18-9-4-7(5-15-16-12(14)21)3-8(13)11(9)20-6-10(17)19-2/h3-5H,6H2,1-2H3,(H3,14,16,21)
InChIKeyIBVYMTCAISOSMH-UHFFFAOYSA-N
XLogP1.02
TPSA95.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.23
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze methyl 2-[4-[(carbamothioylhydrazinylidene)methyl]-2-iodo-6-methoxyphenoxy]acetate with MolForge

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Related Compounds

methyl 2-[4-[(Z)-(carbamothioylhydrazinylidene)methyl]-2-chloro-6-methoxyphenoxy]acetate
CID 6150314
[4-[(E)-(carbamothioylhydrazinylidene)methyl]-2-iodo-6-methoxyphenyl] acetate
CID 19617673
2-[2-bromo-4-[(carbamothioylhydrazinylidene)methyl]-6-methoxyphenoxy]acetamide
CID 57363032
[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]thiourea
CID 5398547
methyl 2-[4-[(Z)-[(2-bromobenzoyl)hydrazinylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate
CID 124537111
methyl 2-(4-ethenyl-2-iodo-6-methoxyphenoxy)acetate
CID 167145356
ethyl 2-[4-[(carbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]acetate
CID 4279032
2-[4-[(carbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]acetamide
CID 57363037
methyl 2-[2-[(Z)-(carbamothioylhydrazinylidene)methyl]-6-methoxyphenoxy]acetate
CID 71669999
methyl 2-[4-[(Z)-[[2-(4-chlorophenyl)sulfanylacetyl]hydrazinylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate
CID 126216386
N-[(E)-[4-(2-amino-2-oxoethoxy)-3-iodo-5-methoxyphenyl]methylideneamino]-4-chlorobenzamide
CID 126254737
2-[4-[(carbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]acetic acid
CID 803110

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(carbamothioylhydrazinylidene)methyl]-2-iodo-6-methoxyphenoxy]acetate?
The IUPAC name of methyl 2-[4-[(carbamothioylhydrazinylidene)methyl]-2-iodo-6-methoxyphenoxy]acetate (CID 168535781) is methyl 2-[4-[(carbamothioylhydrazinylidene)methyl]-2-iodo-6-methoxyphenoxy]acetate.
What is the SMILES notation for methyl 2-[4-[(carbamothioylhydrazinylidene)methyl]-2-iodo-6-methoxyphenoxy]acetate?
The canonical SMILES for methyl 2-[4-[(carbamothioylhydrazinylidene)methyl]-2-iodo-6-methoxyphenoxy]acetate is COC(=O)COc1c(I)cc(C=NNC(N)=S)cc1OC.
What is the InChIKey of methyl 2-[4-[(carbamothioylhydrazinylidene)methyl]-2-iodo-6-methoxyphenoxy]acetate?
The InChIKey is IBVYMTCAISOSMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14IN3O4S/c1-18-9-4-7(5-15-16-12(14)21)3-8(13)11(9)20-6-10(17)19-2/h3-5H,6H2,1-2H3,(H3,14,16,21).
What are the key properties of methyl 2-[4-[(carbamothioylhydrazinylidene)methyl]-2-iodo-6-methoxyphenoxy]acetate?
methyl 2-[4-[(carbamothioylhydrazinylidene)methyl]-2-iodo-6-methoxyphenoxy]acetate has a molecular weight of 423.23 g/mol, XLogP of 1.02, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(carbamothioylhydrazinylidene)methyl]-2-iodo-6-methoxyphenoxy]acetate is sourced from PubChem (CID 168535781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).