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

C12H14ClN3O4S — CID 6150314

IUPACmethyl 2-[4-[(Z)-(carbamothioylhydrazinylidene)methyl]-2-chloro-6-methoxyphenoxy]acetate
SMILESCOC(=O)COc1c(Cl)cc(/C=N\NC(N)=S)cc1OC
InChIInChI=1S/C12H14ClN3O4S/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)/b15-5-
InChIKeyDXTVCWYJZBLEBJ-WCSRMQSCSA-N
MW331.78 g/mol
LogP1.07
Rot. Bonds6

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

methyl 2-[4-[(Z)-(carbamothioylhydrazinylidene)methyl]-2-chloro-6-methoxyphenoxy]acetate (PubChem CID 6150314) has the molecular formula C12H14ClN3O4S and a molecular weight of 331.78 g/mol. Its IUPAC name is methyl 2-[4-[(Z)-(carbamothioylhydrazinylidene)methyl]-2-chloro-6-methoxyphenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[(Z)-(carbamothioylhydrazinylidene)methyl]-2-chloro-6-methoxyphenoxy]acetate
PubChem CID6150314
Molecular FormulaC12H14ClN3O4S
Molecular Weight331.78 g/mol
Exact Mass331.04
IUPAC Namemethyl 2-[4-[(Z)-(carbamothioylhydrazinylidene)methyl]-2-chloro-6-methoxyphenoxy]acetate
SMILESCOC(=O)COc1c(Cl)cc(/C=N\NC(N)=S)cc1OC
InChIInChI=1S/C12H14ClN3O4S/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)/b15-5-
InChIKeyDXTVCWYJZBLEBJ-WCSRMQSCSA-N
XLogP1.07
TPSA95.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.78
LogP ≤ 51.07
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'}

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Related Compounds

methyl 2-[4-[(carbamothioylhydrazinylidene)methyl]-2-iodo-6-methoxyphenoxy]acetate
CID 168535781
[(E)-(3-chloro-5-methoxy-4-propoxyphenyl)methylideneamino]thiourea
CID 19617933
methyl 2-[2-chloro-4-[(E)-[[2-(3,4-dimethoxyphenyl)acetyl]hydrazinylidene]methyl]-6-methoxyphenoxy]acetate
CID 126365946
2-[4-[(E)-(carbamoylhydrazinylidene)methyl]-2-chloro-6-methoxyphenoxy]acetic acid
CID 19617941
[(E)-(3-chloro-5-ethoxy-4-methoxyphenyl)methylideneamino]thiourea
CID 19617965
2-[2-bromo-4-[(carbamothioylhydrazinylidene)methyl]-6-methoxyphenoxy]acetamide
CID 57363032
[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]thiourea
CID 5398547
methyl 2-[2-chloro-6-methoxy-4-[[(4-nitrobenzoyl)hydrazinylidene]methyl]phenoxy]acetate
CID 3946078
N-[(3-chloro-4,5-dimethoxyphenyl)methylideneamino]-N'-[(E)-(3-chloro-4,5-dimethoxyphenyl)methylideneamino]oxamide
CID 21214231
2-[2-chloro-6-methoxy-4-[(Z)-[[2-oxo-2-(propan-2-ylamino)acetyl]hydrazinylidene]methyl]phenoxy]acetate
CID 8989905
[4-[(Z)-(carbamothioylhydrazinylidene)methyl]-2-chloro-6-methoxyphenyl] 4-methoxybenzoate
CID 6280542
ethyl 2-[4-[(carbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]acetate
CID 4279032

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(Z)-(carbamothioylhydrazinylidene)methyl]-2-chloro-6-methoxyphenoxy]acetate?
The IUPAC name of methyl 2-[4-[(Z)-(carbamothioylhydrazinylidene)methyl]-2-chloro-6-methoxyphenoxy]acetate (CID 6150314) is methyl 2-[4-[(Z)-(carbamothioylhydrazinylidene)methyl]-2-chloro-6-methoxyphenoxy]acetate.
What is the SMILES notation for methyl 2-[4-[(Z)-(carbamothioylhydrazinylidene)methyl]-2-chloro-6-methoxyphenoxy]acetate?
The canonical SMILES for methyl 2-[4-[(Z)-(carbamothioylhydrazinylidene)methyl]-2-chloro-6-methoxyphenoxy]acetate is COC(=O)COc1c(Cl)cc(/C=N\NC(N)=S)cc1OC.
What is the InChIKey of methyl 2-[4-[(Z)-(carbamothioylhydrazinylidene)methyl]-2-chloro-6-methoxyphenoxy]acetate?
The InChIKey is DXTVCWYJZBLEBJ-WCSRMQSCSA-N. The full InChI is InChI=1S/C12H14ClN3O4S/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)/b15-5-.
What are the key properties of methyl 2-[4-[(Z)-(carbamothioylhydrazinylidene)methyl]-2-chloro-6-methoxyphenoxy]acetate?
methyl 2-[4-[(Z)-(carbamothioylhydrazinylidene)methyl]-2-chloro-6-methoxyphenoxy]acetate has a molecular weight of 331.78 g/mol, XLogP of 1.07, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(Z)-(carbamothioylhydrazinylidene)methyl]-2-chloro-6-methoxyphenoxy]acetate is sourced from PubChem (CID 6150314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).