2-piperidin-1-yl-6-propyl-1H-pyrimidine-4-thione

C12H19N3S — CID 106475071

IUPAC2-piperidin-1-yl-6-propyl-1H-pyrimidine-4-thione
SMILESCCCc1cc(=S)nc(N2CCCCC2)[nH]1
InChIInChI=1S/C12H19N3S/c1-2-6-10-9-11(16)14-12(13-10)15-7-4-3-5-8-15/h9H,2-8H2,1H3,(H,13,14,16)
InChIKeyZOHQLHAVMSHKAD-UHFFFAOYSA-N
MW237.37 g/mol
LogP3.08
Rot. Bonds3

About 2-piperidin-1-yl-6-propyl-1H-pyrimidine-4-thione

2-piperidin-1-yl-6-propyl-1H-pyrimidine-4-thione (PubChem CID 106475071) has the molecular formula C12H19N3S and a molecular weight of 237.37 g/mol. Its IUPAC name is 2-piperidin-1-yl-6-propyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-piperidin-1-yl-6-propyl-1H-pyrimidine-4-thione
PubChem CID106475071
Molecular FormulaC12H19N3S
Molecular Weight237.37 g/mol
Exact Mass237.13
IUPAC Name2-piperidin-1-yl-6-propyl-1H-pyrimidine-4-thione
SMILESCCCc1cc(=S)nc(N2CCCCC2)[nH]1
InChIInChI=1S/C12H19N3S/c1-2-6-10-9-11(16)14-12(13-10)15-7-4-3-5-8-15/h9H,2-8H2,1H3,(H,13,14,16)
InChIKeyZOHQLHAVMSHKAD-UHFFFAOYSA-N
XLogP3.08
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.37
LogP ≤ 53.08
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-hexylidene-2-piperidin-1-yl-1H-pyrimidine
CID 67612757
6-(1-Methylpiperidin-4-yl)-1,4-dihydropyrimidin-2-amine
CID 118303286
6-methyl-2-piperidin-1-yl-1H-pyrimidine-4-thione
CID 17606449
2-(4-methylpiperazin-1-yl)-6-propyl-1H-pyrimidine-4-thione
CID 106475046
6-propyl-2-pyrrolidin-1-yl-1H-pyrimidine-4-thione
CID 106475047
2-(azepan-1-yl)-6-propyl-1H-pyrimidine-4-thione
CID 106475069
2-(dimethylamino)-6-propyl-1H-pyrimidine-4-thione
CID 106475070
2-(diethylamino)-6-propyl-1H-pyrimidine-4-thione
CID 106475190
2-(azepan-1-yl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475325
2-piperidin-1-yl-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475327
2-(diethylamino)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475443
6-ethyl-2-(4-methylpiperazin-1-yl)-1H-pyrimidine-4-thione
CID 106476055

Frequently Asked Questions

What is the IUPAC name of 2-piperidin-1-yl-6-propyl-1H-pyrimidine-4-thione?
The IUPAC name of 2-piperidin-1-yl-6-propyl-1H-pyrimidine-4-thione (CID 106475071) is 2-piperidin-1-yl-6-propyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-piperidin-1-yl-6-propyl-1H-pyrimidine-4-thione?
The canonical SMILES for 2-piperidin-1-yl-6-propyl-1H-pyrimidine-4-thione is CCCc1cc(=S)nc(N2CCCCC2)[nH]1.
What is the InChIKey of 2-piperidin-1-yl-6-propyl-1H-pyrimidine-4-thione?
The InChIKey is ZOHQLHAVMSHKAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3S/c1-2-6-10-9-11(16)14-12(13-10)15-7-4-3-5-8-15/h9H,2-8H2,1H3,(H,13,14,16).
What are the key properties of 2-piperidin-1-yl-6-propyl-1H-pyrimidine-4-thione?
2-piperidin-1-yl-6-propyl-1H-pyrimidine-4-thione has a molecular weight of 237.37 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-piperidin-1-yl-6-propyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106475071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).