2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-1H-pyrimidine-6-thione

C11H15N3OS — CID 106476362

IUPAC2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-1H-pyrimidine-6-thione
SMILESS=c1ccnc(C2CN3CCCC3CO2)[nH]1
InChIInChI=1S/C11H15N3OS/c16-10-3-4-12-11(13-10)9-6-14-5-1-2-8(14)7-15-9/h3-4,8-9H,1-2,5-7H2,(H,12,13,16)
InChIKeyLXMWYUDFMIJZIF-UHFFFAOYSA-N
MW237.33 g/mol
LogP1.67
Rot. Bonds1

About 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-1H-pyrimidine-6-thione

2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-1H-pyrimidine-6-thione (PubChem CID 106476362) has the molecular formula C11H15N3OS and a molecular weight of 237.33 g/mol. Its IUPAC name is 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-1H-pyrimidine-6-thione.

Molecular Properties

Compound Name2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-1H-pyrimidine-6-thione
PubChem CID106476362
Molecular FormulaC11H15N3OS
Molecular Weight237.33 g/mol
Exact Mass237.09
IUPAC Name2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-1H-pyrimidine-6-thione
SMILESS=c1ccnc(C2CN3CCCC3CO2)[nH]1
InChIInChI=1S/C11H15N3OS/c16-10-3-4-12-11(13-10)9-6-14-5-1-2-8(14)7-15-9/h3-4,8-9H,1-2,5-7H2,(H,12,13,16)
InChIKeyLXMWYUDFMIJZIF-UHFFFAOYSA-N
XLogP1.67
TPSA41.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.33
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-1H-pyrimidine-6-thione?
The IUPAC name of 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-1H-pyrimidine-6-thione (CID 106476362) is 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-1H-pyrimidine-6-thione.
What is the SMILES notation for 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-1H-pyrimidine-6-thione?
The canonical SMILES for 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-1H-pyrimidine-6-thione is S=c1ccnc(C2CN3CCCC3CO2)[nH]1.
What is the InChIKey of 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-1H-pyrimidine-6-thione?
The InChIKey is LXMWYUDFMIJZIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3OS/c16-10-3-4-12-11(13-10)9-6-14-5-1-2-8(14)7-15-9/h3-4,8-9H,1-2,5-7H2,(H,12,13,16).
What are the key properties of 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-1H-pyrimidine-6-thione?
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-1H-pyrimidine-6-thione has a molecular weight of 237.33 g/mol, XLogP of 1.67, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-1H-pyrimidine-6-thione is sourced from PubChem (CID 106476362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).