6-oxo-1H-pyrimidine-2-carbothialdehyde

C5H4N2OS — CID 57281607

IUPAC6-oxo-1H-pyrimidine-2-carbothialdehyde
SMILESO=c1ccnc(C=S)[nH]1
InChIInChI=1S/C5H4N2OS/c8-5-1-2-6-4(3-9)7-5/h1-3H,(H,6,7,8)
InChIKeyXRFPRDXYRWGSNJ-UHFFFAOYSA-N
MW140.17 g/mol
LogP0.12
Rot. Bonds1

About 6-oxo-1H-pyrimidine-2-carbothialdehyde

6-oxo-1H-pyrimidine-2-carbothialdehyde (PubChem CID 57281607) has the molecular formula C5H4N2OS and a molecular weight of 140.17 g/mol. Its IUPAC name is 6-oxo-1H-pyrimidine-2-carbothialdehyde.

Molecular Properties

Compound Name6-oxo-1H-pyrimidine-2-carbothialdehyde
PubChem CID57281607
Molecular FormulaC5H4N2OS
Molecular Weight140.17 g/mol
Exact Mass140.00
IUPAC Name6-oxo-1H-pyrimidine-2-carbothialdehyde
SMILESO=c1ccnc(C=S)[nH]1
InChIInChI=1S/C5H4N2OS/c8-5-1-2-6-4(3-9)7-5/h1-3H,(H,6,7,8)
InChIKeyXRFPRDXYRWGSNJ-UHFFFAOYSA-N
XLogP0.12
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.17
LogP ≤ 50.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-oxo-1H-pyrimidine-2-carbothialdehyde?
The IUPAC name of 6-oxo-1H-pyrimidine-2-carbothialdehyde (CID 57281607) is 6-oxo-1H-pyrimidine-2-carbothialdehyde.
What is the SMILES notation for 6-oxo-1H-pyrimidine-2-carbothialdehyde?
The canonical SMILES for 6-oxo-1H-pyrimidine-2-carbothialdehyde is O=c1ccnc(C=S)[nH]1.
What is the InChIKey of 6-oxo-1H-pyrimidine-2-carbothialdehyde?
The InChIKey is XRFPRDXYRWGSNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4N2OS/c8-5-1-2-6-4(3-9)7-5/h1-3H,(H,6,7,8).
What are the key properties of 6-oxo-1H-pyrimidine-2-carbothialdehyde?
6-oxo-1H-pyrimidine-2-carbothialdehyde has a molecular weight of 140.17 g/mol, XLogP of 0.12, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxo-1H-pyrimidine-2-carbothialdehyde is sourced from PubChem (CID 57281607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).