6-amino-4-(3,4-dihydroxyphenyl)-5-(methyliminomethyl)-2-sulfanylidene-1H-pyridine-3-carbonitrile

C14H12N4O2S — CID 142055101

IUPAC6-amino-4-(3,4-dihydroxyphenyl)-5-(methyliminomethyl)-2-sulfanylidene-1H-pyridine-3-carbonitrile
SMILESC/N=C/c1c(N)[nH]c(=S)c(C#N)c1-c1ccc(O)c(O)c1
InChIInChI=1S/C14H12N4O2S/c1-17-6-9-12(7-2-3-10(19)11(20)4-7)8(5-15)14(21)18-13(9)16/h2-4,6,19-20H,1H3,(H3,16,18,21)/b17-6+
InChIKeyLAGCEBKIQLNJMP-UBKPWBPPSA-N
MW300.34 g/mol
LogP2.32
Rot. Bonds2

About 6-amino-4-(3,4-dihydroxyphenyl)-5-(methyliminomethyl)-2-sulfanylidene-1H-pyridine-3-carbonitrile

6-amino-4-(3,4-dihydroxyphenyl)-5-(methyliminomethyl)-2-sulfanylidene-1H-pyridine-3-carbonitrile (PubChem CID 142055101) has the molecular formula C14H12N4O2S and a molecular weight of 300.34 g/mol. Its IUPAC name is 6-amino-4-(3,4-dihydroxyphenyl)-5-(methyliminomethyl)-2-sulfanylidene-1H-pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-amino-4-(3,4-dihydroxyphenyl)-5-(methyliminomethyl)-2-sulfanylidene-1H-pyridine-3-carbonitrile
PubChem CID142055101
Molecular FormulaC14H12N4O2S
Molecular Weight300.34 g/mol
Exact Mass300.07
IUPAC Name6-amino-4-(3,4-dihydroxyphenyl)-5-(methyliminomethyl)-2-sulfanylidene-1H-pyridine-3-carbonitrile
SMILESC/N=C/c1c(N)[nH]c(=S)c(C#N)c1-c1ccc(O)c(O)c1
InChIInChI=1S/C14H12N4O2S/c1-17-6-9-12(7-2-3-10(19)11(20)4-7)8(5-15)14(21)18-13(9)16/h2-4,6,19-20H,1H3,(H3,16,18,21)/b17-6+
InChIKeyLAGCEBKIQLNJMP-UBKPWBPPSA-N
XLogP2.32
TPSA118.42 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 52.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'cyano_pyridone_A(54)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'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-(3,4-dihydroxyphenyl)-5-(methyliminomethyl)-2-sulfanylidene-1H-pyridine-3-carbonitrile?
The IUPAC name of 6-amino-4-(3,4-dihydroxyphenyl)-5-(methyliminomethyl)-2-sulfanylidene-1H-pyridine-3-carbonitrile (CID 142055101) is 6-amino-4-(3,4-dihydroxyphenyl)-5-(methyliminomethyl)-2-sulfanylidene-1H-pyridine-3-carbonitrile.
What is the SMILES notation for 6-amino-4-(3,4-dihydroxyphenyl)-5-(methyliminomethyl)-2-sulfanylidene-1H-pyridine-3-carbonitrile?
The canonical SMILES for 6-amino-4-(3,4-dihydroxyphenyl)-5-(methyliminomethyl)-2-sulfanylidene-1H-pyridine-3-carbonitrile is C/N=C/c1c(N)[nH]c(=S)c(C#N)c1-c1ccc(O)c(O)c1.
What is the InChIKey of 6-amino-4-(3,4-dihydroxyphenyl)-5-(methyliminomethyl)-2-sulfanylidene-1H-pyridine-3-carbonitrile?
The InChIKey is LAGCEBKIQLNJMP-UBKPWBPPSA-N. The full InChI is InChI=1S/C14H12N4O2S/c1-17-6-9-12(7-2-3-10(19)11(20)4-7)8(5-15)14(21)18-13(9)16/h2-4,6,19-20H,1H3,(H3,16,18,21)/b17-6+.
What are the key properties of 6-amino-4-(3,4-dihydroxyphenyl)-5-(methyliminomethyl)-2-sulfanylidene-1H-pyridine-3-carbonitrile?
6-amino-4-(3,4-dihydroxyphenyl)-5-(methyliminomethyl)-2-sulfanylidene-1H-pyridine-3-carbonitrile has a molecular weight of 300.34 g/mol, XLogP of 2.32, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-4-(3,4-dihydroxyphenyl)-5-(methyliminomethyl)-2-sulfanylidene-1H-pyridine-3-carbonitrile is sourced from PubChem (CID 142055101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).