2-(1,4-dimethylpiperazin-2-yl)-6-propan-2-yl-1H-pyrimidine-4-thione

C13H22N4S — CID 106475390

IUPAC2-(1,4-dimethylpiperazin-2-yl)-6-propan-2-yl-1H-pyrimidine-4-thione
SMILESCC(C)c1cc(=S)nc(C2CN(C)CCN2C)[nH]1
InChIInChI=1S/C13H22N4S/c1-9(2)10-7-12(18)15-13(14-10)11-8-16(3)5-6-17(11)4/h7,9,11H,5-6,8H2,1-4H3,(H,14,15,18)
InChIKeyRLEALMMMWXEAPF-UHFFFAOYSA-N
MW266.41 g/mol
LogP2.18
Rot. Bonds2

About 2-(1,4-dimethylpiperazin-2-yl)-6-propan-2-yl-1H-pyrimidine-4-thione

2-(1,4-dimethylpiperazin-2-yl)-6-propan-2-yl-1H-pyrimidine-4-thione (PubChem CID 106475390) has the molecular formula C13H22N4S and a molecular weight of 266.41 g/mol. Its IUPAC name is 2-(1,4-dimethylpiperazin-2-yl)-6-propan-2-yl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-(1,4-dimethylpiperazin-2-yl)-6-propan-2-yl-1H-pyrimidine-4-thione
PubChem CID106475390
Molecular FormulaC13H22N4S
Molecular Weight266.41 g/mol
Exact Mass266.16
IUPAC Name2-(1,4-dimethylpiperazin-2-yl)-6-propan-2-yl-1H-pyrimidine-4-thione
SMILESCC(C)c1cc(=S)nc(C2CN(C)CCN2C)[nH]1
InChIInChI=1S/C13H22N4S/c1-9(2)10-7-12(18)15-13(14-10)11-8-16(3)5-6-17(11)4/h7,9,11H,5-6,8H2,1-4H3,(H,14,15,18)
InChIKeyRLEALMMMWXEAPF-UHFFFAOYSA-N
XLogP2.18
TPSA35.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.41
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(1,4-dimethylpiperazin-2-yl)-6-propyl-1H-pyrimidine-4-thione
CID 106475132
2-(1,4-dimethyl-1,4-diazepan-2-yl)-6-propyl-1H-pyrimidine-4-thione
CID 106475170
2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-6-propyl-1H-pyrimidine-4-thione
CID 106475193
2-[(1,4-dimethylpiperazin-2-yl)methyl]-6-propyl-1H-pyrimidine-4-thione
CID 106475212
2-[2-(diethylamino)ethyl]-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475406
2-[2-(dimethylamino)ethyl]-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475424
2-(1,4-dimethyl-1,4-diazepan-2-yl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475425
2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475446
2-[(dimethylamino)methyl]-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475458
2-[(1,4-dimethylpiperazin-2-yl)methyl]-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475466
2-(1,4-dimethylpiperazin-2-yl)-6-methyl-1H-pyrimidine-4-thione
CID 106475646
2-[(1,4-dimethylpiperazin-2-yl)methyl]-6-methyl-1H-pyrimidine-4-thione
CID 106475718

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-dimethylpiperazin-2-yl)-6-propan-2-yl-1H-pyrimidine-4-thione?
The IUPAC name of 2-(1,4-dimethylpiperazin-2-yl)-6-propan-2-yl-1H-pyrimidine-4-thione (CID 106475390) is 2-(1,4-dimethylpiperazin-2-yl)-6-propan-2-yl-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-(1,4-dimethylpiperazin-2-yl)-6-propan-2-yl-1H-pyrimidine-4-thione?
The canonical SMILES for 2-(1,4-dimethylpiperazin-2-yl)-6-propan-2-yl-1H-pyrimidine-4-thione is CC(C)c1cc(=S)nc(C2CN(C)CCN2C)[nH]1.
What is the InChIKey of 2-(1,4-dimethylpiperazin-2-yl)-6-propan-2-yl-1H-pyrimidine-4-thione?
The InChIKey is RLEALMMMWXEAPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4S/c1-9(2)10-7-12(18)15-13(14-10)11-8-16(3)5-6-17(11)4/h7,9,11H,5-6,8H2,1-4H3,(H,14,15,18).
What are the key properties of 2-(1,4-dimethylpiperazin-2-yl)-6-propan-2-yl-1H-pyrimidine-4-thione?
2-(1,4-dimethylpiperazin-2-yl)-6-propan-2-yl-1H-pyrimidine-4-thione has a molecular weight of 266.41 g/mol, XLogP of 2.18, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-dimethylpiperazin-2-yl)-6-propan-2-yl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106475390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).