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

C10H17N4S+ — CID 2322591

IUPAC6-methyl-4-(4-methylpiperazin-4-ium-1-yl)-1H-pyrimidine-2-thione
SMILESCc1cc(N2CC[NH+](C)CC2)nc(=S)[nH]1
InChIInChI=1S/C10H16N4S/c1-8-7-9(12-10(15)11-8)14-5-3-13(2)4-6-14/h7H,3-6H2,1-2H3,(H,11,12,15)/p+1
InChIKeyKJGKPCDBISZDKP-UHFFFAOYSA-O
MW225.34 g/mol
LogP-0.22
Rot. Bonds1

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

6-methyl-4-(4-methylpiperazin-4-ium-1-yl)-1H-pyrimidine-2-thione (PubChem CID 2322591) has the molecular formula C10H17N4S+ and a molecular weight of 225.34 g/mol. Its IUPAC name is 6-methyl-4-(4-methylpiperazin-4-ium-1-yl)-1H-pyrimidine-2-thione.

Molecular Properties

Compound Name6-methyl-4-(4-methylpiperazin-4-ium-1-yl)-1H-pyrimidine-2-thione
PubChem CID2322591
Molecular FormulaC10H17N4S+
Molecular Weight225.34 g/mol
Exact Mass225.12
IUPAC Name6-methyl-4-(4-methylpiperazin-4-ium-1-yl)-1H-pyrimidine-2-thione
SMILESCc1cc(N2CC[NH+](C)CC2)nc(=S)[nH]1
InChIInChI=1S/C10H16N4S/c1-8-7-9(12-10(15)11-8)14-5-3-13(2)4-6-14/h7H,3-6H2,1-2H3,(H,11,12,15)/p+1
InChIKeyKJGKPCDBISZDKP-UHFFFAOYSA-O
XLogP-0.22
TPSA36.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.34
LogP ≤ 5-0.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-Methyl-6-(4-methylpiperazinyl)pyrimidine-2-thiol
CID 2322592
6-methyl-4-(propan-2-ylamino)-1H-pyrimidine-2-thione
CID 89041658
4-(ethylamino)-6-methyl-1H-pyrimidine-2-thione
CID 121597060
3-imino-N-methyl-1-[(4-methyl-1H-azet-2-ylidene)amino]-3-piperazin-1-ylprop-1-en-1-amine
CID 163583534
6-methyl-4-[3-[(6-methyl-2-sulfanylidene-1H-pyrimidin-4-yl)amino]propylamino]-1H-pyrimidine-2-thione
CID 15784280
6-methyl-4-[2-[(6-methyl-2-sulfanylidene-1H-pyrimidin-4-yl)amino]ethylamino]-1H-pyrimidine-2-thione
CID 15784292
6-methyl-4-[4-(6-methyl-2-sulfanylidene-1H-pyrimidin-4-yl)piperazin-1-yl]-1H-pyrimidine-2-thione
CID 20105247
4-Methyl-6-(4-methylpiperazinyl)pyrimidine-2-thiol, chloride
CID 43833964
6-{[3-(dimethylamino)propyl]amino}-4-methylpyrimidine-2(1H)-thione
CID 53491188
6-{[2-(diethylamino)ethyl]amino}-4-methylpyrimidine-2(1H)-thione
CID 53491189
4-methyl-6-{[2-(morpholin-4-yl)ethyl]amino}pyrimidine-2(1H)-thione
CID 53491190
4-[2-[(1,6-Dimethyl-2-sulfanylidenepyrimidin-4-yl)amino]ethylamino]-1,6-dimethylpyrimidine-2-thione
CID 76045960

Frequently Asked Questions

What is the IUPAC name of 6-methyl-4-(4-methylpiperazin-4-ium-1-yl)-1H-pyrimidine-2-thione?
The IUPAC name of 6-methyl-4-(4-methylpiperazin-4-ium-1-yl)-1H-pyrimidine-2-thione (CID 2322591) is 6-methyl-4-(4-methylpiperazin-4-ium-1-yl)-1H-pyrimidine-2-thione.
What is the SMILES notation for 6-methyl-4-(4-methylpiperazin-4-ium-1-yl)-1H-pyrimidine-2-thione?
The canonical SMILES for 6-methyl-4-(4-methylpiperazin-4-ium-1-yl)-1H-pyrimidine-2-thione is Cc1cc(N2CC[NH+](C)CC2)nc(=S)[nH]1.
What is the InChIKey of 6-methyl-4-(4-methylpiperazin-4-ium-1-yl)-1H-pyrimidine-2-thione?
The InChIKey is KJGKPCDBISZDKP-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H16N4S/c1-8-7-9(12-10(15)11-8)14-5-3-13(2)4-6-14/h7H,3-6H2,1-2H3,(H,11,12,15)/p+1.
What are the key properties of 6-methyl-4-(4-methylpiperazin-4-ium-1-yl)-1H-pyrimidine-2-thione?
6-methyl-4-(4-methylpiperazin-4-ium-1-yl)-1H-pyrimidine-2-thione has a molecular weight of 225.34 g/mol, XLogP of -0.22, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-4-(4-methylpiperazin-4-ium-1-yl)-1H-pyrimidine-2-thione is sourced from PubChem (CID 2322591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).