6-(2-hydroxyprop-1-enyl)-4-piperidin-1-yl-1H-pyrimidine-2-thione

C12H17N3OS — CID 4570783

IUPAC6-(2-hydroxyprop-1-enyl)-4-piperidin-1-yl-1H-pyrimidine-2-thione
SMILESCC(O)=Cc1cc(N2CCCCC2)nc(=S)[nH]1
InChIInChI=1S/C12H17N3OS/c1-9(16)7-10-8-11(14-12(17)13-10)15-5-3-2-4-6-15/h7-8,16H,2-6H2,1H3,(H,13,14,17)
InChIKeyRROLLGGUZIMUBZ-UHFFFAOYSA-N
MW251.35 g/mol
LogP3.05
Rot. Bonds2

About 6-(2-hydroxyprop-1-enyl)-4-piperidin-1-yl-1H-pyrimidine-2-thione

6-(2-hydroxyprop-1-enyl)-4-piperidin-1-yl-1H-pyrimidine-2-thione (PubChem CID 4570783) has the molecular formula C12H17N3OS and a molecular weight of 251.35 g/mol. Its IUPAC name is 6-(2-hydroxyprop-1-enyl)-4-piperidin-1-yl-1H-pyrimidine-2-thione.

Molecular Properties

Compound Name6-(2-hydroxyprop-1-enyl)-4-piperidin-1-yl-1H-pyrimidine-2-thione
PubChem CID4570783
Molecular FormulaC12H17N3OS
Molecular Weight251.35 g/mol
Exact Mass251.11
IUPAC Name6-(2-hydroxyprop-1-enyl)-4-piperidin-1-yl-1H-pyrimidine-2-thione
SMILESCC(O)=Cc1cc(N2CCCCC2)nc(=S)[nH]1
InChIInChI=1S/C12H17N3OS/c1-9(16)7-10-8-11(14-12(17)13-10)15-5-3-2-4-6-15/h7-8,16H,2-6H2,1H3,(H,13,14,17)
InChIKeyRROLLGGUZIMUBZ-UHFFFAOYSA-N
XLogP3.05
TPSA52.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

6-[(Z)-2-hydroxyprop-1-enyl]-4-piperidin-1-yl-1H-pyrimidine-2-thione
CID 135443571
6-methyl-4-piperidin-1-yl-1H-pyrimidine-2-thione
CID 130005648

Frequently Asked Questions

What is the IUPAC name of 6-(2-hydroxyprop-1-enyl)-4-piperidin-1-yl-1H-pyrimidine-2-thione?
The IUPAC name of 6-(2-hydroxyprop-1-enyl)-4-piperidin-1-yl-1H-pyrimidine-2-thione (CID 4570783) is 6-(2-hydroxyprop-1-enyl)-4-piperidin-1-yl-1H-pyrimidine-2-thione.
What is the SMILES notation for 6-(2-hydroxyprop-1-enyl)-4-piperidin-1-yl-1H-pyrimidine-2-thione?
The canonical SMILES for 6-(2-hydroxyprop-1-enyl)-4-piperidin-1-yl-1H-pyrimidine-2-thione is CC(O)=Cc1cc(N2CCCCC2)nc(=S)[nH]1.
What is the InChIKey of 6-(2-hydroxyprop-1-enyl)-4-piperidin-1-yl-1H-pyrimidine-2-thione?
The InChIKey is RROLLGGUZIMUBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3OS/c1-9(16)7-10-8-11(14-12(17)13-10)15-5-3-2-4-6-15/h7-8,16H,2-6H2,1H3,(H,13,14,17).
What are the key properties of 6-(2-hydroxyprop-1-enyl)-4-piperidin-1-yl-1H-pyrimidine-2-thione?
6-(2-hydroxyprop-1-enyl)-4-piperidin-1-yl-1H-pyrimidine-2-thione has a molecular weight of 251.35 g/mol, XLogP of 3.05, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-hydroxyprop-1-enyl)-4-piperidin-1-yl-1H-pyrimidine-2-thione is sourced from PubChem (CID 4570783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).