methyl 2-[3,4-dimethoxy-5-(2-methoxyethyl)phenyl]-2-imino-N-methoxycarbonylethanimidothioate

C16H22N2O5S — CID 173472116

IUPACmethyl 2-[3,4-dimethoxy-5-(2-methoxyethyl)phenyl]-2-imino-N-methoxycarbonylethanimidothioate
SMILES[H]/N=C(\C(=NC(=O)OC)SC)c1cc(CCOC)c(OC)c(OC)c1
InChIInChI=1S/C16H22N2O5S/c1-20-7-6-10-8-11(9-12(21-2)14(10)22-3)13(17)15(24-5)18-16(19)23-4/h8-9,17H,6-7H2,1-5H3/b17-13-,18-15?
InChIKeyCJXOMLJYHVFRDM-BZZOGBOMSA-N
MW354.43 g/mol
LogP2.79
Rot. Bonds7

About methyl 2-[3,4-dimethoxy-5-(2-methoxyethyl)phenyl]-2-imino-N-methoxycarbonylethanimidothioate

methyl 2-[3,4-dimethoxy-5-(2-methoxyethyl)phenyl]-2-imino-N-methoxycarbonylethanimidothioate (PubChem CID 173472116) has the molecular formula C16H22N2O5S and a molecular weight of 354.43 g/mol. Its IUPAC name is methyl 2-[3,4-dimethoxy-5-(2-methoxyethyl)phenyl]-2-imino-N-methoxycarbonylethanimidothioate.

Molecular Properties

Compound Namemethyl 2-[3,4-dimethoxy-5-(2-methoxyethyl)phenyl]-2-imino-N-methoxycarbonylethanimidothioate
PubChem CID173472116
Molecular FormulaC16H22N2O5S
Molecular Weight354.43 g/mol
Exact Mass354.12
IUPAC Namemethyl 2-[3,4-dimethoxy-5-(2-methoxyethyl)phenyl]-2-imino-N-methoxycarbonylethanimidothioate
SMILES[H]/N=C(\C(=NC(=O)OC)SC)c1cc(CCOC)c(OC)c(OC)c1
InChIInChI=1S/C16H22N2O5S/c1-20-7-6-10-8-11(9-12(21-2)14(10)22-3)13(17)15(24-5)18-16(19)23-4/h8-9,17H,6-7H2,1-5H3/b17-13-,18-15?
InChIKeyCJXOMLJYHVFRDM-BZZOGBOMSA-N
XLogP2.79
TPSA90.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[3-(cyanomethyl)-4,5-dimethoxyphenyl]-2-imino-N-methoxycarbonylethanimidothioate
CID 173472121
methyl N-(3,4,5-trimethoxybenzoyl)carbamimidothioate
CID 146026326
1-[3,4-dimethoxy-5-(methoxymethyl)phenyl]ethanone
CID 117321933
3-(3-carboxypropyl)-4,5-dimethoxybenzoic acid
CID 117424082
3,4-dimethoxy-N-(3-methylbutan-2-yl)-5-prop-2-enylbenzamide
CID 43035063
3,4-dimethoxy-N-(2-methylpropyl)-5-prop-2-enylbenzamide
CID 18106056
3,4-dimethoxy-N-[2-(2,3,5-trimethoxyphenyl)ethyl]benzamide
CID 113096442
3,4,5-trimethoxy-N-sulfanylbenzamide
CID 59695341
3-chloro-4,5-dimethoxy-N-(2-methoxyethoxy)benzamide
CID 79676765
3,4-dimethoxy-5-[(2-methoxyacetyl)amino]benzoic acid
CID 119214277
3-(cyanomethyl)-4,5-dimethoxybenzoic acid
CID 117315228
3,4-dimethoxy-5-(3-phenylmethoxypropyl)benzoic acid
CID 68682900

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3,4-dimethoxy-5-(2-methoxyethyl)phenyl]-2-imino-N-methoxycarbonylethanimidothioate?
The IUPAC name of methyl 2-[3,4-dimethoxy-5-(2-methoxyethyl)phenyl]-2-imino-N-methoxycarbonylethanimidothioate (CID 173472116) is methyl 2-[3,4-dimethoxy-5-(2-methoxyethyl)phenyl]-2-imino-N-methoxycarbonylethanimidothioate.
What is the SMILES notation for methyl 2-[3,4-dimethoxy-5-(2-methoxyethyl)phenyl]-2-imino-N-methoxycarbonylethanimidothioate?
The canonical SMILES for methyl 2-[3,4-dimethoxy-5-(2-methoxyethyl)phenyl]-2-imino-N-methoxycarbonylethanimidothioate is [H]/N=C(\C(=NC(=O)OC)SC)c1cc(CCOC)c(OC)c(OC)c1.
What is the InChIKey of methyl 2-[3,4-dimethoxy-5-(2-methoxyethyl)phenyl]-2-imino-N-methoxycarbonylethanimidothioate?
The InChIKey is CJXOMLJYHVFRDM-BZZOGBOMSA-N. The full InChI is InChI=1S/C16H22N2O5S/c1-20-7-6-10-8-11(9-12(21-2)14(10)22-3)13(17)15(24-5)18-16(19)23-4/h8-9,17H,6-7H2,1-5H3/b17-13-,18-15?.
What are the key properties of methyl 2-[3,4-dimethoxy-5-(2-methoxyethyl)phenyl]-2-imino-N-methoxycarbonylethanimidothioate?
methyl 2-[3,4-dimethoxy-5-(2-methoxyethyl)phenyl]-2-imino-N-methoxycarbonylethanimidothioate has a molecular weight of 354.43 g/mol, XLogP of 2.79, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3,4-dimethoxy-5-(2-methoxyethyl)phenyl]-2-imino-N-methoxycarbonylethanimidothioate is sourced from PubChem (CID 173472116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).