imidazo[1,2-a]pyrimidin-2-ylmethyl 4-(2-hydroxyethyl)piperazine-1-carbodithioate

C14H19N5OS2 — CID 3685502

IUPACimidazo[1,2-a]pyrimidin-2-ylmethyl 4-(2-hydroxyethyl)piperazine-1-carbodithioate
SMILESOCCN1CCN(C(=S)SCc2cn3cccnc3n2)CC1
InChIInChI=1S/C14H19N5OS2/c20-9-8-17-4-6-18(7-5-17)14(21)22-11-12-10-19-3-1-2-15-13(19)16-12/h1-3,10,20H,4-9,11H2
InChIKeyHBHFUPCMVAJPCP-UHFFFAOYSA-N
MW337.47 g/mol
LogP0.86
Rot. Bonds4

About imidazo[1,2-a]pyrimidin-2-ylmethyl 4-(2-hydroxyethyl)piperazine-1-carbodithioate

imidazo[1,2-a]pyrimidin-2-ylmethyl 4-(2-hydroxyethyl)piperazine-1-carbodithioate (PubChem CID 3685502) has the molecular formula C14H19N5OS2 and a molecular weight of 337.47 g/mol. Its IUPAC name is imidazo[1,2-a]pyrimidin-2-ylmethyl 4-(2-hydroxyethyl)piperazine-1-carbodithioate.

Molecular Properties

Compound Nameimidazo[1,2-a]pyrimidin-2-ylmethyl 4-(2-hydroxyethyl)piperazine-1-carbodithioate
PubChem CID3685502
Molecular FormulaC14H19N5OS2
Molecular Weight337.47 g/mol
Exact Mass337.10
IUPAC Nameimidazo[1,2-a]pyrimidin-2-ylmethyl 4-(2-hydroxyethyl)piperazine-1-carbodithioate
SMILESOCCN1CCN(C(=S)SCc2cn3cccnc3n2)CC1
InChIInChI=1S/C14H19N5OS2/c20-9-8-17-4-6-18(7-5-17)14(21)22-11-12-10-19-3-1-2-15-13(19)16-12/h1-3,10,20H,4-9,11H2
InChIKeyHBHFUPCMVAJPCP-UHFFFAOYSA-N
XLogP0.86
TPSA56.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.47
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(2-hydroxyethyl)piperazine-1-carbodithioate?
The IUPAC name of imidazo[1,2-a]pyrimidin-2-ylmethyl 4-(2-hydroxyethyl)piperazine-1-carbodithioate (CID 3685502) is imidazo[1,2-a]pyrimidin-2-ylmethyl 4-(2-hydroxyethyl)piperazine-1-carbodithioate.
What is the SMILES notation for imidazo[1,2-a]pyrimidin-2-ylmethyl 4-(2-hydroxyethyl)piperazine-1-carbodithioate?
The canonical SMILES for imidazo[1,2-a]pyrimidin-2-ylmethyl 4-(2-hydroxyethyl)piperazine-1-carbodithioate is OCCN1CCN(C(=S)SCc2cn3cccnc3n2)CC1.
What is the InChIKey of imidazo[1,2-a]pyrimidin-2-ylmethyl 4-(2-hydroxyethyl)piperazine-1-carbodithioate?
The InChIKey is HBHFUPCMVAJPCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5OS2/c20-9-8-17-4-6-18(7-5-17)14(21)22-11-12-10-19-3-1-2-15-13(19)16-12/h1-3,10,20H,4-9,11H2.
What are the key properties of imidazo[1,2-a]pyrimidin-2-ylmethyl 4-(2-hydroxyethyl)piperazine-1-carbodithioate?
imidazo[1,2-a]pyrimidin-2-ylmethyl 4-(2-hydroxyethyl)piperazine-1-carbodithioate has a molecular weight of 337.47 g/mol, XLogP of 0.86, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for imidazo[1,2-a]pyrimidin-2-ylmethyl 4-(2-hydroxyethyl)piperazine-1-carbodithioate is sourced from PubChem (CID 3685502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).