2-[2-methoxy-4-[(Z)-C-methyl-N-(methylcarbamothioylamino)carbonimidoyl]phenoxy]acetate

C13H16N3O4S- — CID 9071429

IUPAC2-[2-methoxy-4-[(Z)-C-methyl-N-(methylcarbamothioylamino)carbonimidoyl]phenoxy]acetate
SMILESCNC(=S)N/N=C(/C)c1ccc(OCC(=O)[O-])c(OC)c1
InChIInChI=1S/C13H17N3O4S/c1-8(15-16-13(21)14-2)9-4-5-10(11(6-9)19-3)20-7-12(17)18/h4-6H,7H2,1-3H3,(H,17,18)(H2,14,16,21)/p-1/b15-8-
InChIKeyHXXVAMOJANWRIC-NVNXTCNLSA-M
MW310.36 g/mol
LogP-0.36
Rot. Bonds6

About 2-[2-methoxy-4-[(Z)-C-methyl-N-(methylcarbamothioylamino)carbonimidoyl]phenoxy]acetate

2-[2-methoxy-4-[(Z)-C-methyl-N-(methylcarbamothioylamino)carbonimidoyl]phenoxy]acetate (PubChem CID 9071429) has the molecular formula C13H16N3O4S- and a molecular weight of 310.36 g/mol. Its IUPAC name is 2-[2-methoxy-4-[(Z)-C-methyl-N-(methylcarbamothioylamino)carbonimidoyl]phenoxy]acetate.

Molecular Properties

Compound Name2-[2-methoxy-4-[(Z)-C-methyl-N-(methylcarbamothioylamino)carbonimidoyl]phenoxy]acetate
PubChem CID9071429
Molecular FormulaC13H16N3O4S-
Molecular Weight310.36 g/mol
Exact Mass310.09
IUPAC Name2-[2-methoxy-4-[(Z)-C-methyl-N-(methylcarbamothioylamino)carbonimidoyl]phenoxy]acetate
SMILESCNC(=S)N/N=C(/C)c1ccc(OCC(=O)[O-])c(OC)c1
InChIInChI=1S/C13H17N3O4S/c1-8(15-16-13(21)14-2)9-4-5-10(11(6-9)19-3)20-7-12(17)18/h4-6H,7H2,1-3H3,(H,17,18)(H2,14,16,21)/p-1/b15-8-
InChIKeyHXXVAMOJANWRIC-NVNXTCNLSA-M
XLogP-0.36
TPSA95.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.36
LogP ≤ 5-0.36
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

2-[2-methoxy-4-[(Z)-C-methyl-N-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]carbonimidoyl]phenoxy]acetate
CID 9463684
[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]thiourea
CID 5355637
2-[4-[(Z)-N-[(3,5-dimethoxybenzoyl)amino]-C-methylcarbonimidoyl]-2-methoxyphenoxy]acetic acid
CID 9460657
2-[4-[(Z)-N-[(2-chlorobenzoyl)amino]-C-methylcarbonimidoyl]-2-methoxyphenoxy]acetic acid
CID 9016230
1-benzyl-3-[1-(3,4-dimethoxyphenyl)ethylideneamino]thiourea
CID 4595010
N,N'-bis[1-(3,4-dimethoxyphenyl)ethylideneamino]octanediamide
CID 5058567
2-cyano-N-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]acetamide
CID 92664451
1-methyl-3-[(E)-1-[3-[(E)-C-methyl-N-(methylcarbamothioylamino)carbonimidoyl]phenyl]ethylideneamino]thiourea
CID 139163904
N-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]-4-nitrobenzamide
CID 5339753
2-(4-chloro-2-methylphenoxy)-N-[1-(3,4-dimethoxyphenyl)ethylideneamino]acetamide
CID 5050963
2-(2,4-dichlorophenoxy)-N-[1-(3,4-dimethoxyphenyl)ethylideneamino]acetamide
CID 1351524
N-[1-(3,4-dimethoxyphenyl)ethylideneamino]-4-fluorobenzamide
CID 3543843

Frequently Asked Questions

What is the IUPAC name of 2-[2-methoxy-4-[(Z)-C-methyl-N-(methylcarbamothioylamino)carbonimidoyl]phenoxy]acetate?
The IUPAC name of 2-[2-methoxy-4-[(Z)-C-methyl-N-(methylcarbamothioylamino)carbonimidoyl]phenoxy]acetate (CID 9071429) is 2-[2-methoxy-4-[(Z)-C-methyl-N-(methylcarbamothioylamino)carbonimidoyl]phenoxy]acetate.
What is the SMILES notation for 2-[2-methoxy-4-[(Z)-C-methyl-N-(methylcarbamothioylamino)carbonimidoyl]phenoxy]acetate?
The canonical SMILES for 2-[2-methoxy-4-[(Z)-C-methyl-N-(methylcarbamothioylamino)carbonimidoyl]phenoxy]acetate is CNC(=S)N/N=C(/C)c1ccc(OCC(=O)[O-])c(OC)c1.
What is the InChIKey of 2-[2-methoxy-4-[(Z)-C-methyl-N-(methylcarbamothioylamino)carbonimidoyl]phenoxy]acetate?
The InChIKey is HXXVAMOJANWRIC-NVNXTCNLSA-M. The full InChI is InChI=1S/C13H17N3O4S/c1-8(15-16-13(21)14-2)9-4-5-10(11(6-9)19-3)20-7-12(17)18/h4-6H,7H2,1-3H3,(H,17,18)(H2,14,16,21)/p-1/b15-8-.
What are the key properties of 2-[2-methoxy-4-[(Z)-C-methyl-N-(methylcarbamothioylamino)carbonimidoyl]phenoxy]acetate?
2-[2-methoxy-4-[(Z)-C-methyl-N-(methylcarbamothioylamino)carbonimidoyl]phenoxy]acetate has a molecular weight of 310.36 g/mol, XLogP of -0.36, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methoxy-4-[(Z)-C-methyl-N-(methylcarbamothioylamino)carbonimidoyl]phenoxy]acetate is sourced from PubChem (CID 9071429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).