methyl 2-[3-(cyanomethyl)-4,5-dimethoxyphenyl]-2-imino-N-methoxycarbonylethanimidothioate

C15H17N3O4S — CID 173472121

IUPACmethyl 2-[3-(cyanomethyl)-4,5-dimethoxyphenyl]-2-imino-N-methoxycarbonylethanimidothioate
SMILES[H]/N=C(\C(=NC(=O)OC)SC)c1cc(CC#N)c(OC)c(OC)c1
InChIInChI=1S/C15H17N3O4S/c1-20-11-8-10(7-9(5-6-16)13(11)21-2)12(17)14(23-4)18-15(19)22-3/h7-8,17H,5H2,1-4H3/b17-12-,18-14?
InChIKeyITPSXVZXGSHCHL-BEYZRBDUSA-N
MW335.39 g/mol
LogP2.67
Rot. Bonds5

About methyl 2-[3-(cyanomethyl)-4,5-dimethoxyphenyl]-2-imino-N-methoxycarbonylethanimidothioate

methyl 2-[3-(cyanomethyl)-4,5-dimethoxyphenyl]-2-imino-N-methoxycarbonylethanimidothioate (PubChem CID 173472121) has the molecular formula C15H17N3O4S and a molecular weight of 335.39 g/mol. Its IUPAC name is methyl 2-[3-(cyanomethyl)-4,5-dimethoxyphenyl]-2-imino-N-methoxycarbonylethanimidothioate.

Molecular Properties

Compound Namemethyl 2-[3-(cyanomethyl)-4,5-dimethoxyphenyl]-2-imino-N-methoxycarbonylethanimidothioate
PubChem CID173472121
Molecular FormulaC15H17N3O4S
Molecular Weight335.39 g/mol
Exact Mass335.09
IUPAC Namemethyl 2-[3-(cyanomethyl)-4,5-dimethoxyphenyl]-2-imino-N-methoxycarbonylethanimidothioate
SMILES[H]/N=C(\C(=NC(=O)OC)SC)c1cc(CC#N)c(OC)c(OC)c1
InChIInChI=1S/C15H17N3O4S/c1-20-11-8-10(7-9(5-6-16)13(11)21-2)12(17)14(23-4)18-15(19)22-3/h7-8,17H,5H2,1-4H3/b17-12-,18-14?
InChIKeyITPSXVZXGSHCHL-BEYZRBDUSA-N
XLogP2.67
TPSA104.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.39
LogP ≤ 52.67
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-[3,4-dimethoxy-5-(2-methoxyethyl)phenyl]-2-imino-N-methoxycarbonylethanimidothioate
CID 173472116
3-(cyanomethyl)-4,5-dimethoxybenzoic acid
CID 117315228
methyl N-(3,4,5-trimethoxybenzoyl)carbamimidothioate
CID 146026326
2-(5-bromo-2,3-dimethoxyphenyl)acetonitrile
CID 10400157
2-(5-formyl-2,3-dimethoxyphenyl)acetonitrile
CID 117293177
cyanomethyl 3,4,5-trimethoxybenzoate
CID 2681800
2-(3-fluoro-2,4,5-trimethoxyphenyl)acetonitrile
CID 117322895
1-[3,4-dimethoxy-5-(methoxymethyl)phenyl]ethanone
CID 117321933
N-(1-cyanopropan-2-yl)-3,4,5-trimethoxybenzamide
CID 62090267
5-(cyanomethyl)-2,3-dimethoxybenzonitrile
CID 117290768
3-chloro-4-(cyanomethoxy)-5-methoxybenzoic acid
CID 28898022
N-[[4-[(2-cyanoacetyl)amino]phenyl]methyl]-3,4,5-trimethoxybenzamide
CID 108923065

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(cyanomethyl)-4,5-dimethoxyphenyl]-2-imino-N-methoxycarbonylethanimidothioate?
The IUPAC name of methyl 2-[3-(cyanomethyl)-4,5-dimethoxyphenyl]-2-imino-N-methoxycarbonylethanimidothioate (CID 173472121) is methyl 2-[3-(cyanomethyl)-4,5-dimethoxyphenyl]-2-imino-N-methoxycarbonylethanimidothioate.
What is the SMILES notation for methyl 2-[3-(cyanomethyl)-4,5-dimethoxyphenyl]-2-imino-N-methoxycarbonylethanimidothioate?
The canonical SMILES for methyl 2-[3-(cyanomethyl)-4,5-dimethoxyphenyl]-2-imino-N-methoxycarbonylethanimidothioate is [H]/N=C(\C(=NC(=O)OC)SC)c1cc(CC#N)c(OC)c(OC)c1.
What is the InChIKey of methyl 2-[3-(cyanomethyl)-4,5-dimethoxyphenyl]-2-imino-N-methoxycarbonylethanimidothioate?
The InChIKey is ITPSXVZXGSHCHL-BEYZRBDUSA-N. The full InChI is InChI=1S/C15H17N3O4S/c1-20-11-8-10(7-9(5-6-16)13(11)21-2)12(17)14(23-4)18-15(19)22-3/h7-8,17H,5H2,1-4H3/b17-12-,18-14?.
What are the key properties of methyl 2-[3-(cyanomethyl)-4,5-dimethoxyphenyl]-2-imino-N-methoxycarbonylethanimidothioate?
methyl 2-[3-(cyanomethyl)-4,5-dimethoxyphenyl]-2-imino-N-methoxycarbonylethanimidothioate has a molecular weight of 335.39 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(cyanomethyl)-4,5-dimethoxyphenyl]-2-imino-N-methoxycarbonylethanimidothioate is sourced from PubChem (CID 173472121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).