3-[(4-methylpyrimidin-2-yl)sulfanylmethyl]pyridine-2-carboximidamide

C12H13N5S — CID 55128218

IUPAC3-[(4-methylpyrimidin-2-yl)sulfanylmethyl]pyridine-2-carboximidamide
SMILES[H]/N=C(\N)c1ncccc1CSc1nccc(C)n1
InChIInChI=1S/C12H13N5S/c1-8-4-6-16-12(17-8)18-7-9-3-2-5-15-10(9)11(13)14/h2-6H,7H2,1H3,(H3,13,14)
InChIKeyDKWHONKIZQNHAU-UHFFFAOYSA-N
MW259.34 g/mol
LogP1.76
Rot. Bonds4

About 3-[(4-methylpyrimidin-2-yl)sulfanylmethyl]pyridine-2-carboximidamide

3-[(4-methylpyrimidin-2-yl)sulfanylmethyl]pyridine-2-carboximidamide (PubChem CID 55128218) has the molecular formula C12H13N5S and a molecular weight of 259.34 g/mol. Its IUPAC name is 3-[(4-methylpyrimidin-2-yl)sulfanylmethyl]pyridine-2-carboximidamide.

Molecular Properties

Compound Name3-[(4-methylpyrimidin-2-yl)sulfanylmethyl]pyridine-2-carboximidamide
PubChem CID55128218
Molecular FormulaC12H13N5S
Molecular Weight259.34 g/mol
Exact Mass259.09
IUPAC Name3-[(4-methylpyrimidin-2-yl)sulfanylmethyl]pyridine-2-carboximidamide
SMILES[H]/N=C(\N)c1ncccc1CSc1nccc(C)n1
InChIInChI=1S/C12H13N5S/c1-8-4-6-16-12(17-8)18-7-9-3-2-5-15-10(9)11(13)14/h2-6H,7H2,1H3,(H3,13,14)
InChIKeyDKWHONKIZQNHAU-UHFFFAOYSA-N
XLogP1.76
TPSA88.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.34
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

2-fluoro-3-[(4-methylpyrimidin-2-yl)sulfanylmethyl]benzenecarboximidamide
CID 107118487
3-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]pyridine-2-carboximidamide
CID 62893738
4-methyl-2-[[2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]phenyl]methylsulfanyl]pyrimidine
CID 1046861
[3-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-2-pyridinyl]methanamine
CID 55128212
3-(pyrazin-2-ylsulfanylmethyl)pyridine-2-carboximidamide
CID 55249868
2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]aniline
CID 62268189
2-[(2-fluorophenyl)methylsulfanyl]-4-methylpyrimidine
CID 5048437
3-[(1-methylpyrazol-4-yl)sulfanylmethyl]pyridine-2-carboximidamide
CID 62895788
3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]pyridine-2-carboximidamide
CID 107786082
3-(4-methylpyrimidin-2-yl)sulfanylpropanimidamide
CID 62269617
3-(diethylaminomethyl)pyridine-2-carboximidamide
CID 62895902
3-[(3,5-dimethylphenoxy)methyl]pyridine-2-carboximidamide
CID 55128216

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylpyrimidin-2-yl)sulfanylmethyl]pyridine-2-carboximidamide?
The IUPAC name of 3-[(4-methylpyrimidin-2-yl)sulfanylmethyl]pyridine-2-carboximidamide (CID 55128218) is 3-[(4-methylpyrimidin-2-yl)sulfanylmethyl]pyridine-2-carboximidamide.
What is the SMILES notation for 3-[(4-methylpyrimidin-2-yl)sulfanylmethyl]pyridine-2-carboximidamide?
The canonical SMILES for 3-[(4-methylpyrimidin-2-yl)sulfanylmethyl]pyridine-2-carboximidamide is [H]/N=C(\N)c1ncccc1CSc1nccc(C)n1.
What is the InChIKey of 3-[(4-methylpyrimidin-2-yl)sulfanylmethyl]pyridine-2-carboximidamide?
The InChIKey is DKWHONKIZQNHAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5S/c1-8-4-6-16-12(17-8)18-7-9-3-2-5-15-10(9)11(13)14/h2-6H,7H2,1H3,(H3,13,14).
What are the key properties of 3-[(4-methylpyrimidin-2-yl)sulfanylmethyl]pyridine-2-carboximidamide?
3-[(4-methylpyrimidin-2-yl)sulfanylmethyl]pyridine-2-carboximidamide has a molecular weight of 259.34 g/mol, XLogP of 1.76, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylpyrimidin-2-yl)sulfanylmethyl]pyridine-2-carboximidamide is sourced from PubChem (CID 55128218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).