4-hydroxy-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carbaldehyde

C5H6N2O2S — CID 130131440

IUPAC4-hydroxy-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carbaldehyde
SMILESO=CC1=CNC(=S)NC1O
InChIInChI=1S/C5H6N2O2S/c8-2-3-1-6-5(10)7-4(3)9/h1-2,4,9H,(H2,6,7,10)
InChIKeyAMPPQQPWMHDRJO-UHFFFAOYSA-N
MW158.18 g/mol
LogP-1.13
Rot. Bonds1

About 4-hydroxy-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carbaldehyde

4-hydroxy-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carbaldehyde (PubChem CID 130131440) has the molecular formula C5H6N2O2S and a molecular weight of 158.18 g/mol. Its IUPAC name is 4-hydroxy-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name4-hydroxy-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carbaldehyde
PubChem CID130131440
Molecular FormulaC5H6N2O2S
Molecular Weight158.18 g/mol
Exact Mass158.01
IUPAC Name4-hydroxy-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carbaldehyde
SMILESO=CC1=CNC(=S)NC1O
InChIInChI=1S/C5H6N2O2S/c8-2-3-1-6-5(10)7-4(3)9/h1-2,4,9H,(H2,6,7,10)
InChIKeyAMPPQQPWMHDRJO-UHFFFAOYSA-N
XLogP-1.13
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.18
LogP ≤ 5-1.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carbaldehyde?
The IUPAC name of 4-hydroxy-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carbaldehyde (CID 130131440) is 4-hydroxy-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carbaldehyde.
What is the SMILES notation for 4-hydroxy-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carbaldehyde?
The canonical SMILES for 4-hydroxy-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carbaldehyde is O=CC1=CNC(=S)NC1O.
What is the InChIKey of 4-hydroxy-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carbaldehyde?
The InChIKey is AMPPQQPWMHDRJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N2O2S/c8-2-3-1-6-5(10)7-4(3)9/h1-2,4,9H,(H2,6,7,10).
What are the key properties of 4-hydroxy-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carbaldehyde?
4-hydroxy-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carbaldehyde has a molecular weight of 158.18 g/mol, XLogP of -1.13, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carbaldehyde is sourced from PubChem (CID 130131440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).