4-(5-methoxy-1H-pyrrol-1-ium-2-yl)-6-methyl-1H-pyrimidine-2-thione

C10H12N3OS+ — CID 145444993

IUPAC4-(5-methoxy-1H-pyrrol-1-ium-2-yl)-6-methyl-1H-pyrimidine-2-thione
SMILESCOC1=CC=C(c2cc(C)[nH]c(=S)n2)[NH2+]1
InChIInChI=1S/C10H11N3OS/c1-6-5-8(13-10(15)11-6)7-3-4-9(12-7)14-2/h3-5,12H,1-2H3,(H,11,13,15)/p+1
InChIKeyAYSYMXYHUQZGFM-UHFFFAOYSA-O
MW222.29 g/mol
LogP0.85
Rot. Bonds2

About 4-(5-methoxy-1H-pyrrol-1-ium-2-yl)-6-methyl-1H-pyrimidine-2-thione

4-(5-methoxy-1H-pyrrol-1-ium-2-yl)-6-methyl-1H-pyrimidine-2-thione (PubChem CID 145444993) has the molecular formula C10H12N3OS+ and a molecular weight of 222.29 g/mol. Its IUPAC name is 4-(5-methoxy-1H-pyrrol-1-ium-2-yl)-6-methyl-1H-pyrimidine-2-thione.

Molecular Properties

Compound Name4-(5-methoxy-1H-pyrrol-1-ium-2-yl)-6-methyl-1H-pyrimidine-2-thione
PubChem CID145444993
Molecular FormulaC10H12N3OS+
Molecular Weight222.29 g/mol
Exact Mass222.07
IUPAC Name4-(5-methoxy-1H-pyrrol-1-ium-2-yl)-6-methyl-1H-pyrimidine-2-thione
SMILESCOC1=CC=C(c2cc(C)[nH]c(=S)n2)[NH2+]1
InChIInChI=1S/C10H11N3OS/c1-6-5-8(13-10(15)11-6)7-3-4-9(12-7)14-2/h3-5,12H,1-2H3,(H,11,13,15)/p+1
InChIKeyAYSYMXYHUQZGFM-UHFFFAOYSA-O
XLogP0.85
TPSA54.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(5-methoxy-1H-pyrrol-1-ium-2-yl)-6-methyl-1H-pyrimidine-2-thione?
The IUPAC name of 4-(5-methoxy-1H-pyrrol-1-ium-2-yl)-6-methyl-1H-pyrimidine-2-thione (CID 145444993) is 4-(5-methoxy-1H-pyrrol-1-ium-2-yl)-6-methyl-1H-pyrimidine-2-thione.
What is the SMILES notation for 4-(5-methoxy-1H-pyrrol-1-ium-2-yl)-6-methyl-1H-pyrimidine-2-thione?
The canonical SMILES for 4-(5-methoxy-1H-pyrrol-1-ium-2-yl)-6-methyl-1H-pyrimidine-2-thione is COC1=CC=C(c2cc(C)[nH]c(=S)n2)[NH2+]1.
What is the InChIKey of 4-(5-methoxy-1H-pyrrol-1-ium-2-yl)-6-methyl-1H-pyrimidine-2-thione?
The InChIKey is AYSYMXYHUQZGFM-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H11N3OS/c1-6-5-8(13-10(15)11-6)7-3-4-9(12-7)14-2/h3-5,12H,1-2H3,(H,11,13,15)/p+1.
What are the key properties of 4-(5-methoxy-1H-pyrrol-1-ium-2-yl)-6-methyl-1H-pyrimidine-2-thione?
4-(5-methoxy-1H-pyrrol-1-ium-2-yl)-6-methyl-1H-pyrimidine-2-thione has a molecular weight of 222.29 g/mol, XLogP of 0.85, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-methoxy-1H-pyrrol-1-ium-2-yl)-6-methyl-1H-pyrimidine-2-thione is sourced from PubChem (CID 145444993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).