1,3,4,4a,5,6,7,7a-octahydrocyclopenta[d]pyrimidine-2-thione

C7H12N2S — CID 3034715

IUPAC1,3,4,4a,5,6,7,7a-octahydrocyclopenta[d]pyrimidine-2-thione
SMILESS=C1NCC2CCCC2N1
InChIInChI=1S/C7H12N2S/c10-7-8-4-5-2-1-3-6(5)9-7/h5-6H,1-4H2,(H2,8,9,10)
InChIKeyLTPWXPXNKXNETK-UHFFFAOYSA-N
MW156.25 g/mol
LogP0.63
Rot. Bonds

About 1,3,4,4a,5,6,7,7a-octahydrocyclopenta[d]pyrimidine-2-thione

1,3,4,4a,5,6,7,7a-octahydrocyclopenta[d]pyrimidine-2-thione (PubChem CID 3034715) has the molecular formula C7H12N2S and a molecular weight of 156.25 g/mol. Its IUPAC name is 1,3,4,4a,5,6,7,7a-octahydrocyclopenta[d]pyrimidine-2-thione.

Molecular Properties

Compound Name1,3,4,4a,5,6,7,7a-octahydrocyclopenta[d]pyrimidine-2-thione
PubChem CID3034715
Molecular FormulaC7H12N2S
Molecular Weight156.25 g/mol
Exact Mass156.07
IUPAC Name1,3,4,4a,5,6,7,7a-octahydrocyclopenta[d]pyrimidine-2-thione
SMILESS=C1NCC2CCCC2N1
InChIInChI=1S/C7H12N2S/c10-7-8-4-5-2-1-3-6(5)9-7/h5-6H,1-4H2,(H2,8,9,10)
InChIKeyLTPWXPXNKXNETK-UHFFFAOYSA-N
XLogP0.63
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.25
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1,3,4,4a,5,6,7,7a-octahydrocyclopenta[d]pyrimidine-2-thione 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 1,3,4,4a,5,6,7,7a-octahydrocyclopenta[d]pyrimidine-2-thione?
The IUPAC name of 1,3,4,4a,5,6,7,7a-octahydrocyclopenta[d]pyrimidine-2-thione (CID 3034715) is 1,3,4,4a,5,6,7,7a-octahydrocyclopenta[d]pyrimidine-2-thione.
What is the SMILES notation for 1,3,4,4a,5,6,7,7a-octahydrocyclopenta[d]pyrimidine-2-thione?
The canonical SMILES for 1,3,4,4a,5,6,7,7a-octahydrocyclopenta[d]pyrimidine-2-thione is S=C1NCC2CCCC2N1.
What is the InChIKey of 1,3,4,4a,5,6,7,7a-octahydrocyclopenta[d]pyrimidine-2-thione?
The InChIKey is LTPWXPXNKXNETK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2S/c10-7-8-4-5-2-1-3-6(5)9-7/h5-6H,1-4H2,(H2,8,9,10).
What are the key properties of 1,3,4,4a,5,6,7,7a-octahydrocyclopenta[d]pyrimidine-2-thione?
1,3,4,4a,5,6,7,7a-octahydrocyclopenta[d]pyrimidine-2-thione has a molecular weight of 156.25 g/mol, XLogP of 0.63, 0 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,4,4a,5,6,7,7a-octahydrocyclopenta[d]pyrimidine-2-thione is sourced from PubChem (CID 3034715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).