N'-[4-(dimethylamino)-2-formylthieno[2,3-b]pyridin-3-yl]methanimidamide;ethane;dihydrochloride

C17H32Cl2N4OS — CID 143159738

IUPACN'-[4-(dimethylamino)-2-formylthieno[2,3-b]pyridin-3-yl]methanimidamide;ethane;dihydrochloride
SMILESCC.CC.CC.CN(C)c1ccnc2sc(C=O)c(/N=C/N)c12.Cl.Cl
InChIInChI=1S/C11H12N4OS.3C2H6.2ClH/c1-15(2)7-3-4-13-11-9(7)10(14-6-12)8(5-16)17-11;3*1-2;;/h3-6H,1-2H3,(H2,12,14);3*1-2H3;2*1H
InChIKeyWJODGJSXRAAIBL-UHFFFAOYSA-N
MW411.44 g/mol
LogP5.72
Rot. Bonds3

About N'-[4-(dimethylamino)-2-formylthieno[2,3-b]pyridin-3-yl]methanimidamide;ethane;dihydrochloride

N'-[4-(dimethylamino)-2-formylthieno[2,3-b]pyridin-3-yl]methanimidamide;ethane;dihydrochloride (PubChem CID 143159738) has the molecular formula C17H32Cl2N4OS and a molecular weight of 411.44 g/mol. Its IUPAC name is N'-[4-(dimethylamino)-2-formylthieno[2,3-b]pyridin-3-yl]methanimidamide;ethane;dihydrochloride.

Molecular Properties

Compound NameN'-[4-(dimethylamino)-2-formylthieno[2,3-b]pyridin-3-yl]methanimidamide;ethane;dihydrochloride
PubChem CID143159738
Molecular FormulaC17H32Cl2N4OS
Molecular Weight411.44 g/mol
Exact Mass410.17
IUPAC NameN'-[4-(dimethylamino)-2-formylthieno[2,3-b]pyridin-3-yl]methanimidamide;ethane;dihydrochloride
SMILESCC.CC.CC.CN(C)c1ccnc2sc(C=O)c(/N=C/N)c12.Cl.Cl
InChIInChI=1S/C11H12N4OS.3C2H6.2ClH/c1-15(2)7-3-4-13-11-9(7)10(14-6-12)8(5-16)17-11;3*1-2;;/h3-6H,1-2H3,(H2,12,14);3*1-2H3;2*1H
InChIKeyWJODGJSXRAAIBL-UHFFFAOYSA-N
XLogP5.72
TPSA71.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.44
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[4-(dimethylamino)-2-formylthieno[2,3-b]pyridin-3-yl]methanimidamide;ethane;dihydrochloride?
The IUPAC name of N'-[4-(dimethylamino)-2-formylthieno[2,3-b]pyridin-3-yl]methanimidamide;ethane;dihydrochloride (CID 143159738) is N'-[4-(dimethylamino)-2-formylthieno[2,3-b]pyridin-3-yl]methanimidamide;ethane;dihydrochloride.
What is the SMILES notation for N'-[4-(dimethylamino)-2-formylthieno[2,3-b]pyridin-3-yl]methanimidamide;ethane;dihydrochloride?
The canonical SMILES for N'-[4-(dimethylamino)-2-formylthieno[2,3-b]pyridin-3-yl]methanimidamide;ethane;dihydrochloride is CC.CC.CC.CN(C)c1ccnc2sc(C=O)c(/N=C/N)c12.Cl.Cl.
What is the InChIKey of N'-[4-(dimethylamino)-2-formylthieno[2,3-b]pyridin-3-yl]methanimidamide;ethane;dihydrochloride?
The InChIKey is WJODGJSXRAAIBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4OS.3C2H6.2ClH/c1-15(2)7-3-4-13-11-9(7)10(14-6-12)8(5-16)17-11;3*1-2;;/h3-6H,1-2H3,(H2,12,14);3*1-2H3;2*1H.
What are the key properties of N'-[4-(dimethylamino)-2-formylthieno[2,3-b]pyridin-3-yl]methanimidamide;ethane;dihydrochloride?
N'-[4-(dimethylamino)-2-formylthieno[2,3-b]pyridin-3-yl]methanimidamide;ethane;dihydrochloride has a molecular weight of 411.44 g/mol, XLogP of 5.72, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-(dimethylamino)-2-formylthieno[2,3-b]pyridin-3-yl]methanimidamide;ethane;dihydrochloride is sourced from PubChem (CID 143159738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).