1H-pyrimidin-3-ium-2-thione chloride

C4H5ClN2S — CID 139196864

IUPAC1H-pyrimidin-3-ium-2-thione chloride
SMILESS=c1[nH]ccc[nH+]1.[Cl-]
InChIInChI=1S/C4H4N2S.ClH/c7-4-5-2-1-3-6-4;/h1-3H,(H,5,6,7);1H
InChIKeyLNJKRDXYZRKJQD-UHFFFAOYSA-N
MW148.62 g/mol
LogP-2.44
Rot. Bonds

About 1H-pyrimidin-3-ium-2-thione chloride

1H-pyrimidin-3-ium-2-thione chloride (PubChem CID 139196864) has the molecular formula C4H5ClN2S and a molecular weight of 148.62 g/mol. Its IUPAC name is 1H-pyrimidin-3-ium-2-thione chloride.

Molecular Properties

Compound Name1H-pyrimidin-3-ium-2-thione chloride
PubChem CID139196864
Molecular FormulaC4H5ClN2S
Molecular Weight148.62 g/mol
Exact Mass147.99
IUPAC Name1H-pyrimidin-3-ium-2-thione chloride
SMILESS=c1[nH]ccc[nH+]1.[Cl-]
InChIInChI=1S/C4H4N2S.ClH/c7-4-5-2-1-3-6-4;/h1-3H,(H,5,6,7);1H
InChIKeyLNJKRDXYZRKJQD-UHFFFAOYSA-N
XLogP-2.44
TPSA29.93 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.62
LogP ≤ 5-2.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 1H-pyrimidin-3-ium-2-thione chloride?
The IUPAC name of 1H-pyrimidin-3-ium-2-thione chloride (CID 139196864) is 1H-pyrimidin-3-ium-2-thione chloride.
What is the SMILES notation for 1H-pyrimidin-3-ium-2-thione chloride?
The canonical SMILES for 1H-pyrimidin-3-ium-2-thione chloride is S=c1[nH]ccc[nH+]1.[Cl-].
What is the InChIKey of 1H-pyrimidin-3-ium-2-thione chloride?
The InChIKey is LNJKRDXYZRKJQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4N2S.ClH/c7-4-5-2-1-3-6-4;/h1-3H,(H,5,6,7);1H.
What are the key properties of 1H-pyrimidin-3-ium-2-thione chloride?
1H-pyrimidin-3-ium-2-thione chloride has a molecular weight of 148.62 g/mol, XLogP of -2.44, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-pyrimidin-3-ium-2-thione chloride is sourced from PubChem (CID 139196864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).