2-methyl-4-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzenecarboximidamide

C12H12N4OS — CID 81276430

IUPAC2-methyl-4-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(Sc2nccc(=O)[nH]2)cc1C
InChIInChI=1S/C12H12N4OS/c1-7-6-8(2-3-9(7)11(13)14)18-12-15-5-4-10(17)16-12/h2-6H,1H3,(H3,13,14)(H,15,16,17)
InChIKeyDVGARFILZNYUQZ-UHFFFAOYSA-N
MW260.32 g/mol
LogP1.51
Rot. Bonds3

About 2-methyl-4-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzenecarboximidamide

2-methyl-4-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzenecarboximidamide (PubChem CID 81276430) has the molecular formula C12H12N4OS and a molecular weight of 260.32 g/mol. Its IUPAC name is 2-methyl-4-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzenecarboximidamide.

Molecular Properties

Compound Name2-methyl-4-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzenecarboximidamide
PubChem CID81276430
Molecular FormulaC12H12N4OS
Molecular Weight260.32 g/mol
Exact Mass260.07
IUPAC Name2-methyl-4-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(Sc2nccc(=O)[nH]2)cc1C
InChIInChI=1S/C12H12N4OS/c1-7-6-8(2-3-9(7)11(13)14)18-12-15-5-4-10(17)16-12/h2-6H,1H3,(H3,13,14)(H,15,16,17)
InChIKeyDVGARFILZNYUQZ-UHFFFAOYSA-N
XLogP1.51
TPSA95.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.32
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 2-methyl-4-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzenecarboximidamide?
The IUPAC name of 2-methyl-4-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzenecarboximidamide (CID 81276430) is 2-methyl-4-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzenecarboximidamide.
What is the SMILES notation for 2-methyl-4-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzenecarboximidamide?
The canonical SMILES for 2-methyl-4-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzenecarboximidamide is [H]/N=C(\N)c1ccc(Sc2nccc(=O)[nH]2)cc1C.
What is the InChIKey of 2-methyl-4-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzenecarboximidamide?
The InChIKey is DVGARFILZNYUQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4OS/c1-7-6-8(2-3-9(7)11(13)14)18-12-15-5-4-10(17)16-12/h2-6H,1H3,(H3,13,14)(H,15,16,17).
What are the key properties of 2-methyl-4-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzenecarboximidamide?
2-methyl-4-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzenecarboximidamide has a molecular weight of 260.32 g/mol, XLogP of 1.51, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzenecarboximidamide is sourced from PubChem (CID 81276430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).