5-deuterio-1H-pyrimidine-6-thione

C4H4N2S — CID 59374844

IUPAC5-deuterio-1H-pyrimidine-6-thione
SMILES[2H]c1cnc[nH]c1=S
InChIInChI=1S/C4H4N2S/c7-4-1-2-5-3-6-4/h1-3H,(H,5,6,7)/i1D
InChIKeyMGAXHFMCFLLMNG-MICDWDOJSA-N
MW113.16 g/mol
LogP1.14
Rot. Bonds

About 5-deuterio-1H-pyrimidine-6-thione

5-deuterio-1H-pyrimidine-6-thione (PubChem CID 59374844) has the molecular formula C4H4N2S and a molecular weight of 113.16 g/mol. Its IUPAC name is 5-deuterio-1H-pyrimidine-6-thione.

Molecular Properties

Compound Name5-deuterio-1H-pyrimidine-6-thione
PubChem CID59374844
Molecular FormulaC4H4N2S
Molecular Weight113.16 g/mol
Exact Mass113.02
IUPAC Name5-deuterio-1H-pyrimidine-6-thione
SMILES[2H]c1cnc[nH]c1=S
InChIInChI=1S/C4H4N2S/c7-4-1-2-5-3-6-4/h1-3H,(H,5,6,7)/i1D
InChIKeyMGAXHFMCFLLMNG-MICDWDOJSA-N
XLogP1.14
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500113.16
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,4-Dihydropyrimidine-4-thione
CID 3978733
2-Aminopyrimidine-4(1H)-thione
CID 4377786
4,6-Pyrimidinedithiol
CID 3971124
5-Aminopyrimidine-4(1H)-thione
CID 12455729
Thiochloropyrimidine
CID 45080351
2-fluoro-1H-pyrimidine-6-thione
CID 144798533
5-sulfanyl-1H-pyrimidine-6-thione
CID 58862924
2-(methylamino)-1H-pyrimidine-6-thione
CID 141165945
ethane;1H-pyrimidine-6-thione
CID 144155144
2-bromo-1H-pyrimidine-6-thione
CID 144798509
CID 145480016
CID 145480016
6-sulfonyl-1H-pyrimidine
CID 154036279

Frequently Asked Questions

What is the IUPAC name of 5-deuterio-1H-pyrimidine-6-thione?
The IUPAC name of 5-deuterio-1H-pyrimidine-6-thione (CID 59374844) is 5-deuterio-1H-pyrimidine-6-thione.
What is the SMILES notation for 5-deuterio-1H-pyrimidine-6-thione?
The canonical SMILES for 5-deuterio-1H-pyrimidine-6-thione is [2H]c1cnc[nH]c1=S.
What is the InChIKey of 5-deuterio-1H-pyrimidine-6-thione?
The InChIKey is MGAXHFMCFLLMNG-MICDWDOJSA-N. The full InChI is InChI=1S/C4H4N2S/c7-4-1-2-5-3-6-4/h1-3H,(H,5,6,7)/i1D.
What are the key properties of 5-deuterio-1H-pyrimidine-6-thione?
5-deuterio-1H-pyrimidine-6-thione has a molecular weight of 113.16 g/mol, XLogP of 1.14, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-deuterio-1H-pyrimidine-6-thione is sourced from PubChem (CID 59374844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).