6-(3-amino-2-methanimidoylphenyl)pyridine-2-carbothioamide

C13H12N4S — CID 145401444

IUPAC6-(3-amino-2-methanimidoylphenyl)pyridine-2-carbothioamide
SMILES[H]/N=C/c1c(N)cccc1-c1cccc(C(N)=S)n1
InChIInChI=1S/C13H12N4S/c14-7-9-8(3-1-4-10(9)15)11-5-2-6-12(17-11)13(16)18/h1-7,14H,15H2,(H2,16,18)/b14-7+
InChIKeyUUZDNTSOBLXORY-VGOFMYFVSA-N
MW256.33 g/mol
LogP1.96
Rot. Bonds3

About 6-(3-amino-2-methanimidoylphenyl)pyridine-2-carbothioamide

6-(3-amino-2-methanimidoylphenyl)pyridine-2-carbothioamide (PubChem CID 145401444) has the molecular formula C13H12N4S and a molecular weight of 256.33 g/mol. Its IUPAC name is 6-(3-amino-2-methanimidoylphenyl)pyridine-2-carbothioamide.

Molecular Properties

Compound Name6-(3-amino-2-methanimidoylphenyl)pyridine-2-carbothioamide
PubChem CID145401444
Molecular FormulaC13H12N4S
Molecular Weight256.33 g/mol
Exact Mass256.08
IUPAC Name6-(3-amino-2-methanimidoylphenyl)pyridine-2-carbothioamide
SMILES[H]/N=C/c1c(N)cccc1-c1cccc(C(N)=S)n1
InChIInChI=1S/C13H12N4S/c14-7-9-8(3-1-4-10(9)15)11-5-2-6-12(17-11)13(16)18/h1-7,14H,15H2,(H2,16,18)/b14-7+
InChIKeyUUZDNTSOBLXORY-VGOFMYFVSA-N
XLogP1.96
TPSA88.78 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methanimidoylbenzene-1,3-diamine
CID 88563224
6-pyrimidin-2-ylpyridine-2-carbothioamide
CID 87690420
6-aminopyridine-2-carbothioamide
CID 64589015
3-iodo-2-methanimidoylaniline
CID 147995375
6-pyridin-2-ylpyridine-2-carbothioamide
CID 3034633
cadmium(2+);6-pyridin-2-ylpyridine-2-carbothioamide
CID 20842770
2-methanimidoyl-3-prop-1-en-2-ylaniline
CID 169152001
2-methanimidoyl-3-methylaniline;molecular hydrogen;hydroiodide
CID 145060284
6-(2-methoxyphenyl)pyridine-2-carboximidamide
CID 14281216
3-(2-aminophenyl)-2-methanimidoyl-N-phenylaniline
CID 144892818
6-(dimethylamino)pyridine-2-carbothioamide
CID 64587455
6-amino-4-(3-aminophenyl)-5-methanimidoylpyridine-2-carboxamide
CID 143380571

Frequently Asked Questions

What is the IUPAC name of 6-(3-amino-2-methanimidoylphenyl)pyridine-2-carbothioamide?
The IUPAC name of 6-(3-amino-2-methanimidoylphenyl)pyridine-2-carbothioamide (CID 145401444) is 6-(3-amino-2-methanimidoylphenyl)pyridine-2-carbothioamide.
What is the SMILES notation for 6-(3-amino-2-methanimidoylphenyl)pyridine-2-carbothioamide?
The canonical SMILES for 6-(3-amino-2-methanimidoylphenyl)pyridine-2-carbothioamide is [H]/N=C/c1c(N)cccc1-c1cccc(C(N)=S)n1.
What is the InChIKey of 6-(3-amino-2-methanimidoylphenyl)pyridine-2-carbothioamide?
The InChIKey is UUZDNTSOBLXORY-VGOFMYFVSA-N. The full InChI is InChI=1S/C13H12N4S/c14-7-9-8(3-1-4-10(9)15)11-5-2-6-12(17-11)13(16)18/h1-7,14H,15H2,(H2,16,18)/b14-7+.
What are the key properties of 6-(3-amino-2-methanimidoylphenyl)pyridine-2-carbothioamide?
6-(3-amino-2-methanimidoylphenyl)pyridine-2-carbothioamide has a molecular weight of 256.33 g/mol, XLogP of 1.96, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-amino-2-methanimidoylphenyl)pyridine-2-carbothioamide is sourced from PubChem (CID 145401444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).