6-methyl-1H-pyrimidin-3-ium-2-thione

C5H7N2S+ — CID 4600912

IUPAC6-methyl-1H-pyrimidin-3-ium-2-thione
SMILESCc1cc[nH+]c(=S)[nH]1
InChIInChI=1S/C5H6N2S/c1-4-2-3-6-5(8)7-4/h2-3H,1H3,(H,6,7,8)/p+1
InChIKeyBVPHXTUEZOQIBS-UHFFFAOYSA-O
MW127.19 g/mol
LogP0.87
Rot. Bonds

About 6-methyl-1H-pyrimidin-3-ium-2-thione

6-methyl-1H-pyrimidin-3-ium-2-thione (PubChem CID 4600912) has the molecular formula C5H7N2S+ and a molecular weight of 127.19 g/mol. Its IUPAC name is 6-methyl-1H-pyrimidin-3-ium-2-thione.

Molecular Properties

Compound Name6-methyl-1H-pyrimidin-3-ium-2-thione
PubChem CID4600912
Molecular FormulaC5H7N2S+
Molecular Weight127.19 g/mol
Exact Mass127.03
IUPAC Name6-methyl-1H-pyrimidin-3-ium-2-thione
SMILESCc1cc[nH+]c(=S)[nH]1
InChIInChI=1S/C5H6N2S/c1-4-2-3-6-5(8)7-4/h2-3H,1H3,(H,6,7,8)/p+1
InChIKeyBVPHXTUEZOQIBS-UHFFFAOYSA-O
XLogP0.87
TPSA29.93 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.19
LogP ≤ 50.87
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 6-methyl-1H-pyrimidin-3-ium-2-thione?
The IUPAC name of 6-methyl-1H-pyrimidin-3-ium-2-thione (CID 4600912) is 6-methyl-1H-pyrimidin-3-ium-2-thione.
What is the SMILES notation for 6-methyl-1H-pyrimidin-3-ium-2-thione?
The canonical SMILES for 6-methyl-1H-pyrimidin-3-ium-2-thione is Cc1cc[nH+]c(=S)[nH]1.
What is the InChIKey of 6-methyl-1H-pyrimidin-3-ium-2-thione?
The InChIKey is BVPHXTUEZOQIBS-UHFFFAOYSA-O. The full InChI is InChI=1S/C5H6N2S/c1-4-2-3-6-5(8)7-4/h2-3H,1H3,(H,6,7,8)/p+1.
What are the key properties of 6-methyl-1H-pyrimidin-3-ium-2-thione?
6-methyl-1H-pyrimidin-3-ium-2-thione has a molecular weight of 127.19 g/mol, XLogP of 0.87, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-1H-pyrimidin-3-ium-2-thione is sourced from PubChem (CID 4600912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).