7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidine-2-carbaldehyde

C8H8N2OS — CID 83914965

IUPAC7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidine-2-carbaldehyde
SMILESO=Cc1ncc2c(n1)CCSC2
InChIInChI=1S/C8H8N2OS/c11-4-8-9-3-6-5-12-2-1-7(6)10-8/h3-4H,1-2,5H2
InChIKeyFIDHTRHPPFQILN-UHFFFAOYSA-N
MW180.23 g/mol
LogP1.08
Rot. Bonds1

About 7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidine-2-carbaldehyde

7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidine-2-carbaldehyde (PubChem CID 83914965) has the molecular formula C8H8N2OS and a molecular weight of 180.23 g/mol. Its IUPAC name is 7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidine-2-carbaldehyde.

Molecular Properties

Compound Name7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidine-2-carbaldehyde
PubChem CID83914965
Molecular FormulaC8H8N2OS
Molecular Weight180.23 g/mol
Exact Mass180.04
IUPAC Name7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidine-2-carbaldehyde
SMILESO=Cc1ncc2c(n1)CCSC2
InChIInChI=1S/C8H8N2OS/c11-4-8-9-3-6-5-12-2-1-7(6)10-8/h3-4H,1-2,5H2
InChIKeyFIDHTRHPPFQILN-UHFFFAOYSA-N
XLogP1.08
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.23
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidine-2-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidine-2-carbaldehyde?
The IUPAC name of 7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidine-2-carbaldehyde (CID 83914965) is 7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidine-2-carbaldehyde.
What is the SMILES notation for 7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidine-2-carbaldehyde?
The canonical SMILES for 7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidine-2-carbaldehyde is O=Cc1ncc2c(n1)CCSC2.
What is the InChIKey of 7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidine-2-carbaldehyde?
The InChIKey is FIDHTRHPPFQILN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2OS/c11-4-8-9-3-6-5-12-2-1-7(6)10-8/h3-4H,1-2,5H2.
What are the key properties of 7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidine-2-carbaldehyde?
7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidine-2-carbaldehyde has a molecular weight of 180.23 g/mol, XLogP of 1.08, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidine-2-carbaldehyde is sourced from PubChem (CID 83914965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).