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

C14H24N4S — CID 106475893

IUPAC6-tert-butyl-2-(1,4-dimethylpiperazin-2-yl)-1H-pyrimidine-4-thione
SMILESCN1CCN(C)C(c2nc(=S)cc(C(C)(C)C)[nH]2)C1
InChIInChI=1S/C14H24N4S/c1-14(2,3)11-8-12(19)16-13(15-11)10-9-17(4)6-7-18(10)5/h8,10H,6-7,9H2,1-5H3,(H,15,16,19)
InChIKeyYQVVYISKJHTJEQ-UHFFFAOYSA-N
MW280.44 g/mol
LogP2.35
Rot. Bonds1

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

6-tert-butyl-2-(1,4-dimethylpiperazin-2-yl)-1H-pyrimidine-4-thione (PubChem CID 106475893) has the molecular formula C14H24N4S and a molecular weight of 280.44 g/mol. Its IUPAC name is 6-tert-butyl-2-(1,4-dimethylpiperazin-2-yl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-tert-butyl-2-(1,4-dimethylpiperazin-2-yl)-1H-pyrimidine-4-thione
PubChem CID106475893
Molecular FormulaC14H24N4S
Molecular Weight280.44 g/mol
Exact Mass280.17
IUPAC Name6-tert-butyl-2-(1,4-dimethylpiperazin-2-yl)-1H-pyrimidine-4-thione
SMILESCN1CCN(C)C(c2nc(=S)cc(C(C)(C)C)[nH]2)C1
InChIInChI=1S/C14H24N4S/c1-14(2,3)11-8-12(19)16-13(15-11)10-9-17(4)6-7-18(10)5/h8,10H,6-7,9H2,1-5H3,(H,15,16,19)
InChIKeyYQVVYISKJHTJEQ-UHFFFAOYSA-N
XLogP2.35
TPSA35.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.44
LogP ≤ 52.35
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-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-(1,4-dimethylpiperazin-2-yl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475390
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 6-tert-butyl-2-(1,4-dimethylpiperazin-2-yl)-1H-pyrimidine-4-thione?
The IUPAC name of 6-tert-butyl-2-(1,4-dimethylpiperazin-2-yl)-1H-pyrimidine-4-thione (CID 106475893) is 6-tert-butyl-2-(1,4-dimethylpiperazin-2-yl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-tert-butyl-2-(1,4-dimethylpiperazin-2-yl)-1H-pyrimidine-4-thione?
The canonical SMILES for 6-tert-butyl-2-(1,4-dimethylpiperazin-2-yl)-1H-pyrimidine-4-thione is CN1CCN(C)C(c2nc(=S)cc(C(C)(C)C)[nH]2)C1.
What is the InChIKey of 6-tert-butyl-2-(1,4-dimethylpiperazin-2-yl)-1H-pyrimidine-4-thione?
The InChIKey is YQVVYISKJHTJEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4S/c1-14(2,3)11-8-12(19)16-13(15-11)10-9-17(4)6-7-18(10)5/h8,10H,6-7,9H2,1-5H3,(H,15,16,19).
What are the key properties of 6-tert-butyl-2-(1,4-dimethylpiperazin-2-yl)-1H-pyrimidine-4-thione?
6-tert-butyl-2-(1,4-dimethylpiperazin-2-yl)-1H-pyrimidine-4-thione has a molecular weight of 280.44 g/mol, XLogP of 2.35, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-2-(1,4-dimethylpiperazin-2-yl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106475893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).