2-[(1,4-dimethylpiperazin-2-yl)methyl]-1H-pyrimidine-6-thione

C11H18N4S — CID 106476487

IUPAC2-[(1,4-dimethylpiperazin-2-yl)methyl]-1H-pyrimidine-6-thione
SMILESCN1CCN(C)C(Cc2nccc(=S)[nH]2)C1
InChIInChI=1S/C11H18N4S/c1-14-5-6-15(2)9(8-14)7-10-12-4-3-11(16)13-10/h3-4,9H,5-8H2,1-2H3,(H,12,13,16)
InChIKeyLWDOIQOVKARCKQ-UHFFFAOYSA-N
MW238.36 g/mol
LogP0.93
Rot. Bonds2

About 2-[(1,4-dimethylpiperazin-2-yl)methyl]-1H-pyrimidine-6-thione

2-[(1,4-dimethylpiperazin-2-yl)methyl]-1H-pyrimidine-6-thione (PubChem CID 106476487) has the molecular formula C11H18N4S and a molecular weight of 238.36 g/mol. Its IUPAC name is 2-[(1,4-dimethylpiperazin-2-yl)methyl]-1H-pyrimidine-6-thione.

Molecular Properties

Compound Name2-[(1,4-dimethylpiperazin-2-yl)methyl]-1H-pyrimidine-6-thione
PubChem CID106476487
Molecular FormulaC11H18N4S
Molecular Weight238.36 g/mol
Exact Mass238.13
IUPAC Name2-[(1,4-dimethylpiperazin-2-yl)methyl]-1H-pyrimidine-6-thione
SMILESCN1CCN(C)C(Cc2nccc(=S)[nH]2)C1
InChIInChI=1S/C11H18N4S/c1-14-5-6-15(2)9(8-14)7-10-12-4-3-11(16)13-10/h3-4,9H,5-8H2,1-2H3,(H,12,13,16)
InChIKeyLWDOIQOVKARCKQ-UHFFFAOYSA-N
XLogP0.93
TPSA35.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.36
LogP ≤ 50.93
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-methyl-1H-pyrimidine-4-thione
CID 106475646
2-[(1,4-dimethylpiperazin-2-yl)methyl]-6-methyl-1H-pyrimidine-4-thione
CID 106475718
2-(1,4-dimethylpiperazin-2-yl)-1H-pyrimidine-6-thione
CID 106476402
2-[2-(diethylamino)ethyl]-1H-pyrimidine-6-thione
CID 106476418
2-(1,4-dimethyl-1,4-diazepan-2-yl)-1H-pyrimidine-6-thione
CID 106476443
2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1H-pyrimidine-6-thione
CID 106476468
5-bromo-2-(1,4-dimethylpiperazin-2-yl)-1H-pyrimidine-6-thione
CID 106480863
5-bromo-2-[(1,4-dimethylpiperazin-2-yl)methyl]-1H-pyrimidine-6-thione
CID 106480944

Frequently Asked Questions

What is the IUPAC name of 2-[(1,4-dimethylpiperazin-2-yl)methyl]-1H-pyrimidine-6-thione?
The IUPAC name of 2-[(1,4-dimethylpiperazin-2-yl)methyl]-1H-pyrimidine-6-thione (CID 106476487) is 2-[(1,4-dimethylpiperazin-2-yl)methyl]-1H-pyrimidine-6-thione.
What is the SMILES notation for 2-[(1,4-dimethylpiperazin-2-yl)methyl]-1H-pyrimidine-6-thione?
The canonical SMILES for 2-[(1,4-dimethylpiperazin-2-yl)methyl]-1H-pyrimidine-6-thione is CN1CCN(C)C(Cc2nccc(=S)[nH]2)C1.
What is the InChIKey of 2-[(1,4-dimethylpiperazin-2-yl)methyl]-1H-pyrimidine-6-thione?
The InChIKey is LWDOIQOVKARCKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4S/c1-14-5-6-15(2)9(8-14)7-10-12-4-3-11(16)13-10/h3-4,9H,5-8H2,1-2H3,(H,12,13,16).
What are the key properties of 2-[(1,4-dimethylpiperazin-2-yl)methyl]-1H-pyrimidine-6-thione?
2-[(1,4-dimethylpiperazin-2-yl)methyl]-1H-pyrimidine-6-thione has a molecular weight of 238.36 g/mol, XLogP of 0.93, 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)methyl]-1H-pyrimidine-6-thione is sourced from PubChem (CID 106476487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).