2-deuterio-1H-pyrimidine-6-thione

C4H4N2S — CID 155669308

IUPAC2-deuterio-1H-pyrimidine-6-thione
SMILES[2H]c1nccc(=S)[nH]1
InChIInChI=1S/C4H4N2S/c7-4-1-2-5-3-6-4/h1-3H,(H,5,6,7)/i3D
InChIKeyMGAXHFMCFLLMNG-WFVSFCRTSA-N
MW113.16 g/mol
LogP1.14
Rot. Bonds

About 2-deuterio-1H-pyrimidine-6-thione

2-deuterio-1H-pyrimidine-6-thione (PubChem CID 155669308) has the molecular formula C4H4N2S and a molecular weight of 113.16 g/mol. Its IUPAC name is 2-deuterio-1H-pyrimidine-6-thione.

Molecular Properties

Compound Name2-deuterio-1H-pyrimidine-6-thione
PubChem CID155669308
Molecular FormulaC4H4N2S
Molecular Weight113.16 g/mol
Exact Mass113.02
IUPAC Name2-deuterio-1H-pyrimidine-6-thione
SMILES[2H]c1nccc(=S)[nH]1
InChIInChI=1S/C4H4N2S/c7-4-1-2-5-3-6-4/h1-3H,(H,5,6,7)/i3D
InChIKeyMGAXHFMCFLLMNG-WFVSFCRTSA-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
5-deuterio-1H-pyrimidine-6-thione
CID 59374844
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

Frequently Asked Questions

What is the IUPAC name of 2-deuterio-1H-pyrimidine-6-thione?
The IUPAC name of 2-deuterio-1H-pyrimidine-6-thione (CID 155669308) is 2-deuterio-1H-pyrimidine-6-thione.
What is the SMILES notation for 2-deuterio-1H-pyrimidine-6-thione?
The canonical SMILES for 2-deuterio-1H-pyrimidine-6-thione is [2H]c1nccc(=S)[nH]1.
What is the InChIKey of 2-deuterio-1H-pyrimidine-6-thione?
The InChIKey is MGAXHFMCFLLMNG-WFVSFCRTSA-N. The full InChI is InChI=1S/C4H4N2S/c7-4-1-2-5-3-6-4/h1-3H,(H,5,6,7)/i3D.
What are the key properties of 2-deuterio-1H-pyrimidine-6-thione?
2-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 2-deuterio-1H-pyrimidine-6-thione is sourced from PubChem (CID 155669308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).