3-methyl-6-oxo-2-sulfanylidenepyrimidine-4-carbaldehyde

C6H6N2O2S — CID 3495885

IUPAC3-methyl-6-oxo-2-sulfanylidenepyrimidine-4-carbaldehyde
SMILESCn1c(C=O)cc(=O)[nH]c1=S
InChIInChI=1S/C6H6N2O2S/c1-8-4(3-9)2-5(10)7-6(8)11/h2-3H,1H3,(H,7,10,11)
InChIKeyIDDPOBXLPWAOFW-UHFFFAOYSA-N
MW170.19 g/mol
LogP0.26
Rot. Bonds1

About 3-methyl-6-oxo-2-sulfanylidenepyrimidine-4-carbaldehyde

3-methyl-6-oxo-2-sulfanylidenepyrimidine-4-carbaldehyde (PubChem CID 3495885) has the molecular formula C6H6N2O2S and a molecular weight of 170.19 g/mol. Its IUPAC name is 3-methyl-6-oxo-2-sulfanylidenepyrimidine-4-carbaldehyde.

Molecular Properties

Compound Name3-methyl-6-oxo-2-sulfanylidenepyrimidine-4-carbaldehyde
PubChem CID3495885
Molecular FormulaC6H6N2O2S
Molecular Weight170.19 g/mol
Exact Mass170.01
IUPAC Name3-methyl-6-oxo-2-sulfanylidenepyrimidine-4-carbaldehyde
SMILESCn1c(C=O)cc(=O)[nH]c1=S
InChIInChI=1S/C6H6N2O2S/c1-8-4(3-9)2-5(10)7-6(8)11/h2-3H,1H3,(H,7,10,11)
InChIKeyIDDPOBXLPWAOFW-UHFFFAOYSA-N
XLogP0.26
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.19
LogP ≤ 50.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 3-methyl-6-oxo-2-sulfanylidenepyrimidine-4-carbaldehyde?
The IUPAC name of 3-methyl-6-oxo-2-sulfanylidenepyrimidine-4-carbaldehyde (CID 3495885) is 3-methyl-6-oxo-2-sulfanylidenepyrimidine-4-carbaldehyde.
What is the SMILES notation for 3-methyl-6-oxo-2-sulfanylidenepyrimidine-4-carbaldehyde?
The canonical SMILES for 3-methyl-6-oxo-2-sulfanylidenepyrimidine-4-carbaldehyde is Cn1c(C=O)cc(=O)[nH]c1=S.
What is the InChIKey of 3-methyl-6-oxo-2-sulfanylidenepyrimidine-4-carbaldehyde?
The InChIKey is IDDPOBXLPWAOFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N2O2S/c1-8-4(3-9)2-5(10)7-6(8)11/h2-3H,1H3,(H,7,10,11).
What are the key properties of 3-methyl-6-oxo-2-sulfanylidenepyrimidine-4-carbaldehyde?
3-methyl-6-oxo-2-sulfanylidenepyrimidine-4-carbaldehyde has a molecular weight of 170.19 g/mol, XLogP of 0.26, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-oxo-2-sulfanylidenepyrimidine-4-carbaldehyde is sourced from PubChem (CID 3495885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).