6-amino-4-(4-hydroxy-3,5-dimethoxyphenyl)-5-methanimidoyl-3-(methyliminomethyl)-1H-pyridine-2-thione

C16H18N4O3S — CID 142055272

IUPAC6-amino-4-(4-hydroxy-3,5-dimethoxyphenyl)-5-methanimidoyl-3-(methyliminomethyl)-1H-pyridine-2-thione
SMILES[H]/N=C/c1c(N)[nH]c(=S)c(/C=N/C)c1-c1cc(OC)c(O)c(OC)c1
InChIInChI=1S/C16H18N4O3S/c1-19-7-10-13(9(6-17)15(18)20-16(10)24)8-4-11(22-2)14(21)12(5-8)23-3/h4-7,17,21H,1-3H3,(H3,18,20,24)/b17-6+,19-7+
InChIKeyLOUNECCKRFGEAI-JLBNTQIHSA-N
MW346.41 g/mol
LogP2.76
Rot. Bonds5

About 6-amino-4-(4-hydroxy-3,5-dimethoxyphenyl)-5-methanimidoyl-3-(methyliminomethyl)-1H-pyridine-2-thione

6-amino-4-(4-hydroxy-3,5-dimethoxyphenyl)-5-methanimidoyl-3-(methyliminomethyl)-1H-pyridine-2-thione (PubChem CID 142055272) has the molecular formula C16H18N4O3S and a molecular weight of 346.41 g/mol. Its IUPAC name is 6-amino-4-(4-hydroxy-3,5-dimethoxyphenyl)-5-methanimidoyl-3-(methyliminomethyl)-1H-pyridine-2-thione.

Molecular Properties

Compound Name6-amino-4-(4-hydroxy-3,5-dimethoxyphenyl)-5-methanimidoyl-3-(methyliminomethyl)-1H-pyridine-2-thione
PubChem CID142055272
Molecular FormulaC16H18N4O3S
Molecular Weight346.41 g/mol
Exact Mass346.11
IUPAC Name6-amino-4-(4-hydroxy-3,5-dimethoxyphenyl)-5-methanimidoyl-3-(methyliminomethyl)-1H-pyridine-2-thione
SMILES[H]/N=C/c1c(N)[nH]c(=S)c(/C=N/C)c1-c1cc(OC)c(O)c(OC)c1
InChIInChI=1S/C16H18N4O3S/c1-19-7-10-13(9(6-17)15(18)20-16(10)24)8-4-11(22-2)14(21)12(5-8)23-3/h4-7,17,21H,1-3H3,(H3,18,20,24)/b17-6+,19-7+
InChIKeyLOUNECCKRFGEAI-JLBNTQIHSA-N
XLogP2.76
TPSA116.71 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 52.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-amino-4-(4-hydroxy-3,5-dimethoxyphenyl)-5-methanimidoyl-3-(methyliminomethyl)-1H-pyridine-2-thione?
The IUPAC name of 6-amino-4-(4-hydroxy-3,5-dimethoxyphenyl)-5-methanimidoyl-3-(methyliminomethyl)-1H-pyridine-2-thione (CID 142055272) is 6-amino-4-(4-hydroxy-3,5-dimethoxyphenyl)-5-methanimidoyl-3-(methyliminomethyl)-1H-pyridine-2-thione.
What is the SMILES notation for 6-amino-4-(4-hydroxy-3,5-dimethoxyphenyl)-5-methanimidoyl-3-(methyliminomethyl)-1H-pyridine-2-thione?
The canonical SMILES for 6-amino-4-(4-hydroxy-3,5-dimethoxyphenyl)-5-methanimidoyl-3-(methyliminomethyl)-1H-pyridine-2-thione is [H]/N=C/c1c(N)[nH]c(=S)c(/C=N/C)c1-c1cc(OC)c(O)c(OC)c1.
What is the InChIKey of 6-amino-4-(4-hydroxy-3,5-dimethoxyphenyl)-5-methanimidoyl-3-(methyliminomethyl)-1H-pyridine-2-thione?
The InChIKey is LOUNECCKRFGEAI-JLBNTQIHSA-N. The full InChI is InChI=1S/C16H18N4O3S/c1-19-7-10-13(9(6-17)15(18)20-16(10)24)8-4-11(22-2)14(21)12(5-8)23-3/h4-7,17,21H,1-3H3,(H3,18,20,24)/b17-6+,19-7+.
What are the key properties of 6-amino-4-(4-hydroxy-3,5-dimethoxyphenyl)-5-methanimidoyl-3-(methyliminomethyl)-1H-pyridine-2-thione?
6-amino-4-(4-hydroxy-3,5-dimethoxyphenyl)-5-methanimidoyl-3-(methyliminomethyl)-1H-pyridine-2-thione has a molecular weight of 346.41 g/mol, XLogP of 2.76, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-4-(4-hydroxy-3,5-dimethoxyphenyl)-5-methanimidoyl-3-(methyliminomethyl)-1H-pyridine-2-thione is sourced from PubChem (CID 142055272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).