3,4,4a,5,6,7-hexahydro-2H-pyrrolo[1,2-c]pyrimidine-1-thione

C7H12N2S — CID 15007595

IUPAC3,4,4a,5,6,7-hexahydro-2H-pyrrolo[1,2-c]pyrimidine-1-thione
SMILESS=C1NCCC2CCCN12
InChIInChI=1S/C7H12N2S/c10-7-8-4-3-6-2-1-5-9(6)7/h6H,1-5H2,(H,8,10)
InChIKeyBFSLZHGGBFFTJT-UHFFFAOYSA-N
MW156.25 g/mol
LogP0.73
Rot. Bonds

About 3,4,4a,5,6,7-hexahydro-2H-pyrrolo[1,2-c]pyrimidine-1-thione

3,4,4a,5,6,7-hexahydro-2H-pyrrolo[1,2-c]pyrimidine-1-thione (PubChem CID 15007595) has the molecular formula C7H12N2S and a molecular weight of 156.25 g/mol. Its IUPAC name is 3,4,4a,5,6,7-hexahydro-2H-pyrrolo[1,2-c]pyrimidine-1-thione.

Molecular Properties

Compound Name3,4,4a,5,6,7-hexahydro-2H-pyrrolo[1,2-c]pyrimidine-1-thione
PubChem CID15007595
Molecular FormulaC7H12N2S
Molecular Weight156.25 g/mol
Exact Mass156.07
IUPAC Name3,4,4a,5,6,7-hexahydro-2H-pyrrolo[1,2-c]pyrimidine-1-thione
SMILESS=C1NCCC2CCCN12
InChIInChI=1S/C7H12N2S/c10-7-8-4-3-6-2-1-5-9(6)7/h6H,1-5H2,(H,8,10)
InChIKeyBFSLZHGGBFFTJT-UHFFFAOYSA-N
XLogP0.73
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.25
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4,4a,5,6,7-hexahydro-2H-pyrrolo[1,2-c]pyrimidine-1-thione?
The IUPAC name of 3,4,4a,5,6,7-hexahydro-2H-pyrrolo[1,2-c]pyrimidine-1-thione (CID 15007595) is 3,4,4a,5,6,7-hexahydro-2H-pyrrolo[1,2-c]pyrimidine-1-thione.
What is the SMILES notation for 3,4,4a,5,6,7-hexahydro-2H-pyrrolo[1,2-c]pyrimidine-1-thione?
The canonical SMILES for 3,4,4a,5,6,7-hexahydro-2H-pyrrolo[1,2-c]pyrimidine-1-thione is S=C1NCCC2CCCN12.
What is the InChIKey of 3,4,4a,5,6,7-hexahydro-2H-pyrrolo[1,2-c]pyrimidine-1-thione?
The InChIKey is BFSLZHGGBFFTJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2S/c10-7-8-4-3-6-2-1-5-9(6)7/h6H,1-5H2,(H,8,10).
What are the key properties of 3,4,4a,5,6,7-hexahydro-2H-pyrrolo[1,2-c]pyrimidine-1-thione?
3,4,4a,5,6,7-hexahydro-2H-pyrrolo[1,2-c]pyrimidine-1-thione has a molecular weight of 156.25 g/mol, XLogP of 0.73, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4a,5,6,7-hexahydro-2H-pyrrolo[1,2-c]pyrimidine-1-thione is sourced from PubChem (CID 15007595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).