2,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrimidin-2-ylmethanethiol

C8H14N2S — CID 154517615

IUPAC2,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrimidin-2-ylmethanethiol
SMILESSCC1CCN2CCCC2=N1
InChIInChI=1S/C8H14N2S/c11-6-7-3-5-10-4-1-2-8(10)9-7/h7,11H,1-6H2
InChIKeyAJLLROSBYKFYQU-UHFFFAOYSA-N
MW170.28 g/mol
LogP1.18
Rot. Bonds1

About 2,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrimidin-2-ylmethanethiol

2,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrimidin-2-ylmethanethiol (PubChem CID 154517615) has the molecular formula C8H14N2S and a molecular weight of 170.28 g/mol. Its IUPAC name is 2,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrimidin-2-ylmethanethiol.

Molecular Properties

Compound Name2,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrimidin-2-ylmethanethiol
PubChem CID154517615
Molecular FormulaC8H14N2S
Molecular Weight170.28 g/mol
Exact Mass170.09
IUPAC Name2,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrimidin-2-ylmethanethiol
SMILESSCC1CCN2CCCC2=N1
InChIInChI=1S/C8H14N2S/c11-6-7-3-5-10-4-1-2-8(10)9-7/h7,11H,1-6H2
InChIKeyAJLLROSBYKFYQU-UHFFFAOYSA-N
XLogP1.18
TPSA15.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.28
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrimidin-2-ylmethanethiol with MolForge

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

Launch Full Analysis

Related Compounds

4-Methyl-2,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrimidine
CID 22670660
2-Methyl-2,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrimidine
CID 139375522
1-Methyl-5-methyliminopyrrolidine-3-thiol
CID 147486552
2,3,4,6,7,8-Hexahydropyrrolo[1,2-a]pyrimidine-3-thiol
CID 154515773
1-(2-Methyliminopyrrolidin-1-yl)ethanethiol
CID 169679715
3,6,7,8-tetrahydro-2H-pyrrolo[1,2-b][1,2,4]thiadiazine
CID 175747989

Frequently Asked Questions

What is the IUPAC name of 2,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrimidin-2-ylmethanethiol?
The IUPAC name of 2,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrimidin-2-ylmethanethiol (CID 154517615) is 2,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrimidin-2-ylmethanethiol.
What is the SMILES notation for 2,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrimidin-2-ylmethanethiol?
The canonical SMILES for 2,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrimidin-2-ylmethanethiol is SCC1CCN2CCCC2=N1.
What is the InChIKey of 2,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrimidin-2-ylmethanethiol?
The InChIKey is AJLLROSBYKFYQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2S/c11-6-7-3-5-10-4-1-2-8(10)9-7/h7,11H,1-6H2.
What are the key properties of 2,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrimidin-2-ylmethanethiol?
2,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrimidin-2-ylmethanethiol has a molecular weight of 170.28 g/mol, XLogP of 1.18, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrimidin-2-ylmethanethiol is sourced from PubChem (CID 154517615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).