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

C9H14N4S — CID 106476301

IUPAC2-(4-methylpiperazin-1-yl)-1H-pyrimidine-6-thione
SMILESCN1CCN(c2nccc(=S)[nH]2)CC1
InChIInChI=1S/C9H14N4S/c1-12-4-6-13(7-5-12)9-10-3-2-8(14)11-9/h2-3H,4-7H2,1H3,(H,10,11,14)
InChIKeyUKMBVTHWZWSVKH-UHFFFAOYSA-N
MW210.31 g/mol
LogP0.89
Rot. Bonds1

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

2-(4-methylpiperazin-1-yl)-1H-pyrimidine-6-thione (PubChem CID 106476301) has the molecular formula C9H14N4S and a molecular weight of 210.31 g/mol. Its IUPAC name is 2-(4-methylpiperazin-1-yl)-1H-pyrimidine-6-thione.

Molecular Properties

Compound Name2-(4-methylpiperazin-1-yl)-1H-pyrimidine-6-thione
PubChem CID106476301
Molecular FormulaC9H14N4S
Molecular Weight210.31 g/mol
Exact Mass210.09
IUPAC Name2-(4-methylpiperazin-1-yl)-1H-pyrimidine-6-thione
SMILESCN1CCN(c2nccc(=S)[nH]2)CC1
InChIInChI=1S/C9H14N4S/c1-12-4-6-13(7-5-12)9-10-3-2-8(14)11-9/h2-3H,4-7H2,1H3,(H,10,11,14)
InChIKeyUKMBVTHWZWSVKH-UHFFFAOYSA-N
XLogP0.89
TPSA35.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.31
LogP ≤ 50.89
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)-1H-pyrimidine-6-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

2-(Dimethylamino)-4(3H)-pyrimidinethione
CID 64829651
2-piperidin-1-yl-1H-pyrimidine-6-thione
CID 106476332
4-Pyrimidinethiol,6-(4-methyl-1-piperazinyl)-
CID 33697854
6-methyl-2-(4-methylpiperazin-1-yl)-1H-pyrimidine-4-thione
CID 106475554
2-(diethylamino)-1H-pyrimidine-6-thione
CID 106476465
5-bromo-2-(4-methylpiperazin-1-yl)-1H-pyrimidine-6-thione
CID 106480764

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylpiperazin-1-yl)-1H-pyrimidine-6-thione?
The IUPAC name of 2-(4-methylpiperazin-1-yl)-1H-pyrimidine-6-thione (CID 106476301) is 2-(4-methylpiperazin-1-yl)-1H-pyrimidine-6-thione.
What is the SMILES notation for 2-(4-methylpiperazin-1-yl)-1H-pyrimidine-6-thione?
The canonical SMILES for 2-(4-methylpiperazin-1-yl)-1H-pyrimidine-6-thione is CN1CCN(c2nccc(=S)[nH]2)CC1.
What is the InChIKey of 2-(4-methylpiperazin-1-yl)-1H-pyrimidine-6-thione?
The InChIKey is UKMBVTHWZWSVKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4S/c1-12-4-6-13(7-5-12)9-10-3-2-8(14)11-9/h2-3H,4-7H2,1H3,(H,10,11,14).
What are the key properties of 2-(4-methylpiperazin-1-yl)-1H-pyrimidine-6-thione?
2-(4-methylpiperazin-1-yl)-1H-pyrimidine-6-thione has a molecular weight of 210.31 g/mol, XLogP of 0.89, 1 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)-1H-pyrimidine-6-thione is sourced from PubChem (CID 106476301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).