2-(4-methylpiperazin-1-yl)-6-propyl-1H-pyrimidine-4-thione

C12H20N4S — CID 106475046

IUPAC2-(4-methylpiperazin-1-yl)-6-propyl-1H-pyrimidine-4-thione
SMILESCCCc1cc(=S)nc(N2CCN(C)CC2)[nH]1
InChIInChI=1S/C12H20N4S/c1-3-4-10-9-11(17)14-12(13-10)16-7-5-15(2)6-8-16/h9H,3-8H2,1-2H3,(H,13,14,17)
InChIKeyVRJXMXPWLVUVBT-UHFFFAOYSA-N
MW252.39 g/mol
LogP1.84
Rot. Bonds3

About 2-(4-methylpiperazin-1-yl)-6-propyl-1H-pyrimidine-4-thione

2-(4-methylpiperazin-1-yl)-6-propyl-1H-pyrimidine-4-thione (PubChem CID 106475046) has the molecular formula C12H20N4S and a molecular weight of 252.39 g/mol. Its IUPAC name is 2-(4-methylpiperazin-1-yl)-6-propyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-(4-methylpiperazin-1-yl)-6-propyl-1H-pyrimidine-4-thione
PubChem CID106475046
Molecular FormulaC12H20N4S
Molecular Weight252.39 g/mol
Exact Mass252.14
IUPAC Name2-(4-methylpiperazin-1-yl)-6-propyl-1H-pyrimidine-4-thione
SMILESCCCc1cc(=S)nc(N2CCN(C)CC2)[nH]1
InChIInChI=1S/C12H20N4S/c1-3-4-10-9-11(17)14-12(13-10)16-7-5-15(2)6-8-16/h9H,3-8H2,1-2H3,(H,13,14,17)
InChIKeyVRJXMXPWLVUVBT-UHFFFAOYSA-N
XLogP1.84
TPSA35.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.39
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(4-methylpiperazin-1-yl)-6-propyl-1H-pyrimidine-4-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-propyl-2-pyrrolidin-1-yl-1H-pyrimidine-4-thione
CID 106475047
2-(dimethylamino)-6-propyl-1H-pyrimidine-4-thione
CID 106475070
2-piperidin-1-yl-6-propyl-1H-pyrimidine-4-thione
CID 106475071
2-(1,4-dimethylpiperazin-2-yl)-6-propyl-1H-pyrimidine-4-thione
CID 106475132
2-(diethylamino)-6-propyl-1H-pyrimidine-4-thione
CID 106475190
2-[(dimethylamino)methyl]-6-propyl-1H-pyrimidine-4-thione
CID 106475204
2-[(1,4-dimethylpiperazin-2-yl)methyl]-6-propyl-1H-pyrimidine-4-thione
CID 106475212
2-piperidin-1-yl-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475327
6-methyl-2-(4-methylpiperazin-1-yl)-1H-pyrimidine-4-thione
CID 106475554
6-tert-butyl-2-(4-methylpiperazin-1-yl)-1H-pyrimidine-4-thione
CID 106475804
6-ethyl-2-(4-methylpiperazin-1-yl)-1H-pyrimidine-4-thione
CID 106476055
6-ethyl-2-piperidin-1-yl-1H-pyrimidine-4-thione
CID 106476082

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylpiperazin-1-yl)-6-propyl-1H-pyrimidine-4-thione?
The IUPAC name of 2-(4-methylpiperazin-1-yl)-6-propyl-1H-pyrimidine-4-thione (CID 106475046) is 2-(4-methylpiperazin-1-yl)-6-propyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-(4-methylpiperazin-1-yl)-6-propyl-1H-pyrimidine-4-thione?
The canonical SMILES for 2-(4-methylpiperazin-1-yl)-6-propyl-1H-pyrimidine-4-thione is CCCc1cc(=S)nc(N2CCN(C)CC2)[nH]1.
What is the InChIKey of 2-(4-methylpiperazin-1-yl)-6-propyl-1H-pyrimidine-4-thione?
The InChIKey is VRJXMXPWLVUVBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4S/c1-3-4-10-9-11(17)14-12(13-10)16-7-5-15(2)6-8-16/h9H,3-8H2,1-2H3,(H,13,14,17).
What are the key properties of 2-(4-methylpiperazin-1-yl)-6-propyl-1H-pyrimidine-4-thione?
2-(4-methylpiperazin-1-yl)-6-propyl-1H-pyrimidine-4-thione has a molecular weight of 252.39 g/mol, XLogP of 1.84, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpiperazin-1-yl)-6-propyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106475046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).