2-piperidin-1-yl-1H-pyrimidine-6-thione

C9H13N3S — CID 106476332

IUPAC2-piperidin-1-yl-1H-pyrimidine-6-thione
SMILESS=c1ccnc(N2CCCCC2)[nH]1
InChIInChI=1S/C9H13N3S/c13-8-4-5-10-9(11-8)12-6-2-1-3-7-12/h4-5H,1-3,6-7H2,(H,10,11,13)
InChIKeyXZTOAQIIWRYXJQ-UHFFFAOYSA-N
MW195.29 g/mol
LogP2.13
Rot. Bonds1

About 2-piperidin-1-yl-1H-pyrimidine-6-thione

2-piperidin-1-yl-1H-pyrimidine-6-thione (PubChem CID 106476332) has the molecular formula C9H13N3S and a molecular weight of 195.29 g/mol. Its IUPAC name is 2-piperidin-1-yl-1H-pyrimidine-6-thione.

Molecular Properties

Compound Name2-piperidin-1-yl-1H-pyrimidine-6-thione
PubChem CID106476332
Molecular FormulaC9H13N3S
Molecular Weight195.29 g/mol
Exact Mass195.08
IUPAC Name2-piperidin-1-yl-1H-pyrimidine-6-thione
SMILESS=c1ccnc(N2CCCCC2)[nH]1
InChIInChI=1S/C9H13N3S/c13-8-4-5-10-9(11-8)12-6-2-1-3-7-12/h4-5H,1-3,6-7H2,(H,10,11,13)
InChIKeyXZTOAQIIWRYXJQ-UHFFFAOYSA-N
XLogP2.13
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.29
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-(Piperidin-1-yl)pyrimidine-4-thiol
CID 45496274
6-methyl-2-piperidin-1-yl-1H-pyrimidine-4-thione
CID 17606449
2-(4-methylpiperazin-1-yl)-1H-pyrimidine-6-thione
CID 106476301
2-pyrrolidin-1-yl-1H-pyrimidine-6-thione
CID 106476302
2-(azepan-1-yl)-1H-pyrimidine-6-thione
CID 106476331
2-(diethylamino)-1H-pyrimidine-6-thione
CID 106476465
5-bromo-2-piperidin-1-yl-1H-pyrimidine-6-thione
CID 106480794
2-methyl-6-piperidin-1-yl-1H-pyrimidine-4-thione
CID 174502330

Frequently Asked Questions

What is the IUPAC name of 2-piperidin-1-yl-1H-pyrimidine-6-thione?
The IUPAC name of 2-piperidin-1-yl-1H-pyrimidine-6-thione (CID 106476332) is 2-piperidin-1-yl-1H-pyrimidine-6-thione.
What is the SMILES notation for 2-piperidin-1-yl-1H-pyrimidine-6-thione?
The canonical SMILES for 2-piperidin-1-yl-1H-pyrimidine-6-thione is S=c1ccnc(N2CCCCC2)[nH]1.
What is the InChIKey of 2-piperidin-1-yl-1H-pyrimidine-6-thione?
The InChIKey is XZTOAQIIWRYXJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3S/c13-8-4-5-10-9(11-8)12-6-2-1-3-7-12/h4-5H,1-3,6-7H2,(H,10,11,13).
What are the key properties of 2-piperidin-1-yl-1H-pyrimidine-6-thione?
2-piperidin-1-yl-1H-pyrimidine-6-thione has a molecular weight of 195.29 g/mol, XLogP of 2.13, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-piperidin-1-yl-1H-pyrimidine-6-thione is sourced from PubChem (CID 106476332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).