5-deuterio-1-methylpyrimidine-4-thione

C5H6N2S — CID 59374822

IUPAC5-deuterio-1-methylpyrimidine-4-thione
SMILES[2H]c1cn(C)cnc1=S
InChIInChI=1S/C5H6N2S/c1-7-3-2-5(8)6-4-7/h2-4H,1H3/i2D
InChIKeyMNQTVKDYYQXZSE-VMNATFBRSA-N
MW127.19 g/mol
LogP1.15
Rot. Bonds

About 5-deuterio-1-methylpyrimidine-4-thione

5-deuterio-1-methylpyrimidine-4-thione (PubChem CID 59374822) has the molecular formula C5H6N2S and a molecular weight of 127.19 g/mol. Its IUPAC name is 5-deuterio-1-methylpyrimidine-4-thione.

Molecular Properties

Compound Name5-deuterio-1-methylpyrimidine-4-thione
PubChem CID59374822
Molecular FormulaC5H6N2S
Molecular Weight127.19 g/mol
Exact Mass127.03
IUPAC Name5-deuterio-1-methylpyrimidine-4-thione
SMILES[2H]c1cn(C)cnc1=S
InChIInChI=1S/C5H6N2S/c1-7-3-2-5(8)6-4-7/h2-4H,1H3/i2D
InChIKeyMNQTVKDYYQXZSE-VMNATFBRSA-N
XLogP1.15
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.19
LogP ≤ 51.15
H-Bond Donors ≤ 50
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 5-deuterio-1-methylpyrimidine-4-thione?
The IUPAC name of 5-deuterio-1-methylpyrimidine-4-thione (CID 59374822) is 5-deuterio-1-methylpyrimidine-4-thione.
What is the SMILES notation for 5-deuterio-1-methylpyrimidine-4-thione?
The canonical SMILES for 5-deuterio-1-methylpyrimidine-4-thione is [2H]c1cn(C)cnc1=S.
What is the InChIKey of 5-deuterio-1-methylpyrimidine-4-thione?
The InChIKey is MNQTVKDYYQXZSE-VMNATFBRSA-N. The full InChI is InChI=1S/C5H6N2S/c1-7-3-2-5(8)6-4-7/h2-4H,1H3/i2D.
What are the key properties of 5-deuterio-1-methylpyrimidine-4-thione?
5-deuterio-1-methylpyrimidine-4-thione has a molecular weight of 127.19 g/mol, XLogP of 1.15, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-deuterio-1-methylpyrimidine-4-thione is sourced from PubChem (CID 59374822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).