1H-pyrimidine-2-thione;hydrate

C4H6N2OS — CID 172804565

IUPAC1H-pyrimidine-2-thione;hydrate
SMILESO.S=c1nccc[nH]1
InChIInChI=1S/C4H4N2S.H2O/c7-4-5-2-1-3-6-4;/h1-3H,(H,5,6,7);1H2
InChIKeyRIECNLIOKHXDGE-UHFFFAOYSA-N
MW130.17 g/mol
LogP0.31
Rot. Bonds

About 1H-pyrimidine-2-thione;hydrate

1H-pyrimidine-2-thione;hydrate (PubChem CID 172804565) has the molecular formula C4H6N2OS and a molecular weight of 130.17 g/mol. Its IUPAC name is 1H-pyrimidine-2-thione;hydrate.

Molecular Properties

Compound Name1H-pyrimidine-2-thione;hydrate
PubChem CID172804565
Molecular FormulaC4H6N2OS
Molecular Weight130.17 g/mol
Exact Mass130.02
IUPAC Name1H-pyrimidine-2-thione;hydrate
SMILESO.S=c1nccc[nH]1
InChIInChI=1S/C4H4N2S.H2O/c7-4-5-2-1-3-6-4;/h1-3H,(H,5,6,7);1H2
InChIKeyRIECNLIOKHXDGE-UHFFFAOYSA-N
XLogP0.31
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.17
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-pyrimidine-2-thione;hydrate?
The IUPAC name of 1H-pyrimidine-2-thione;hydrate (CID 172804565) is 1H-pyrimidine-2-thione;hydrate.
What is the SMILES notation for 1H-pyrimidine-2-thione;hydrate?
The canonical SMILES for 1H-pyrimidine-2-thione;hydrate is O.S=c1nccc[nH]1.
What is the InChIKey of 1H-pyrimidine-2-thione;hydrate?
The InChIKey is RIECNLIOKHXDGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4N2S.H2O/c7-4-5-2-1-3-6-4;/h1-3H,(H,5,6,7);1H2.
What are the key properties of 1H-pyrimidine-2-thione;hydrate?
1H-pyrimidine-2-thione;hydrate has a molecular weight of 130.17 g/mol, XLogP of 0.31, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-pyrimidine-2-thione;hydrate is sourced from PubChem (CID 172804565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).