imidazo[1,2-a]pyrimidin-2-ylmethyl 4-methylpiperazine-1-carbodithioate

C13H17N5S2 — CID 4251134

IUPACimidazo[1,2-a]pyrimidin-2-ylmethyl 4-methylpiperazine-1-carbodithioate
SMILESCN1CCN(C(=S)SCc2cn3cccnc3n2)CC1
InChIInChI=1S/C13H17N5S2/c1-16-5-7-17(8-6-16)13(19)20-10-11-9-18-4-2-3-14-12(18)15-11/h2-4,9H,5-8,10H2,1H3
InChIKeyVZYBTQOSTCFHEF-UHFFFAOYSA-N
MW307.45 g/mol
LogP1.49
Rot. Bonds2

About imidazo[1,2-a]pyrimidin-2-ylmethyl 4-methylpiperazine-1-carbodithioate

imidazo[1,2-a]pyrimidin-2-ylmethyl 4-methylpiperazine-1-carbodithioate (PubChem CID 4251134) has the molecular formula C13H17N5S2 and a molecular weight of 307.45 g/mol. Its IUPAC name is imidazo[1,2-a]pyrimidin-2-ylmethyl 4-methylpiperazine-1-carbodithioate.

Molecular Properties

Compound Nameimidazo[1,2-a]pyrimidin-2-ylmethyl 4-methylpiperazine-1-carbodithioate
PubChem CID4251134
Molecular FormulaC13H17N5S2
Molecular Weight307.45 g/mol
Exact Mass307.09
IUPAC Nameimidazo[1,2-a]pyrimidin-2-ylmethyl 4-methylpiperazine-1-carbodithioate
SMILESCN1CCN(C(=S)SCc2cn3cccnc3n2)CC1
InChIInChI=1S/C13H17N5S2/c1-16-5-7-17(8-6-16)13(19)20-10-11-9-18-4-2-3-14-12(18)15-11/h2-4,9H,5-8,10H2,1H3
InChIKeyVZYBTQOSTCFHEF-UHFFFAOYSA-N
XLogP1.49
TPSA36.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.45
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of imidazo[1,2-a]pyrimidin-2-ylmethyl 4-methylpiperazine-1-carbodithioate?
The IUPAC name of imidazo[1,2-a]pyrimidin-2-ylmethyl 4-methylpiperazine-1-carbodithioate (CID 4251134) is imidazo[1,2-a]pyrimidin-2-ylmethyl 4-methylpiperazine-1-carbodithioate.
What is the SMILES notation for imidazo[1,2-a]pyrimidin-2-ylmethyl 4-methylpiperazine-1-carbodithioate?
The canonical SMILES for imidazo[1,2-a]pyrimidin-2-ylmethyl 4-methylpiperazine-1-carbodithioate is CN1CCN(C(=S)SCc2cn3cccnc3n2)CC1.
What is the InChIKey of imidazo[1,2-a]pyrimidin-2-ylmethyl 4-methylpiperazine-1-carbodithioate?
The InChIKey is VZYBTQOSTCFHEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5S2/c1-16-5-7-17(8-6-16)13(19)20-10-11-9-18-4-2-3-14-12(18)15-11/h2-4,9H,5-8,10H2,1H3.
What are the key properties of imidazo[1,2-a]pyrimidin-2-ylmethyl 4-methylpiperazine-1-carbodithioate?
imidazo[1,2-a]pyrimidin-2-ylmethyl 4-methylpiperazine-1-carbodithioate has a molecular weight of 307.45 g/mol, XLogP of 1.49, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for imidazo[1,2-a]pyrimidin-2-ylmethyl 4-methylpiperazine-1-carbodithioate is sourced from PubChem (CID 4251134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).