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

C14H19N5S2 — CID 3333502

IUPACimidazo[1,2-a]pyrimidin-2-ylmethyl 4-ethylpiperazine-1-carbodithioate
SMILESCCN1CCN(C(=S)SCc2cn3cccnc3n2)CC1
InChIInChI=1S/C14H19N5S2/c1-2-17-6-8-18(9-7-17)14(20)21-11-12-10-19-5-3-4-15-13(19)16-12/h3-5,10H,2,6-9,11H2,1H3
InChIKeyLBAFOSJXDXHOKV-UHFFFAOYSA-N
MW321.47 g/mol
LogP1.88
Rot. Bonds3

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

imidazo[1,2-a]pyrimidin-2-ylmethyl 4-ethylpiperazine-1-carbodithioate (PubChem CID 3333502) has the molecular formula C14H19N5S2 and a molecular weight of 321.47 g/mol. Its IUPAC name is imidazo[1,2-a]pyrimidin-2-ylmethyl 4-ethylpiperazine-1-carbodithioate.

Molecular Properties

Compound Nameimidazo[1,2-a]pyrimidin-2-ylmethyl 4-ethylpiperazine-1-carbodithioate
PubChem CID3333502
Molecular FormulaC14H19N5S2
Molecular Weight321.47 g/mol
Exact Mass321.11
IUPAC Nameimidazo[1,2-a]pyrimidin-2-ylmethyl 4-ethylpiperazine-1-carbodithioate
SMILESCCN1CCN(C(=S)SCc2cn3cccnc3n2)CC1
InChIInChI=1S/C14H19N5S2/c1-2-17-6-8-18(9-7-17)14(20)21-11-12-10-19-5-3-4-15-13(19)16-12/h3-5,10H,2,6-9,11H2,1H3
InChIKeyLBAFOSJXDXHOKV-UHFFFAOYSA-N
XLogP1.88
TPSA36.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.47
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze imidazo[1,2-a]pyrimidin-2-ylmethyl 4-ethylpiperazine-1-carbodithioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of imidazo[1,2-a]pyrimidin-2-ylmethyl 4-ethylpiperazine-1-carbodithioate?
The IUPAC name of imidazo[1,2-a]pyrimidin-2-ylmethyl 4-ethylpiperazine-1-carbodithioate (CID 3333502) is imidazo[1,2-a]pyrimidin-2-ylmethyl 4-ethylpiperazine-1-carbodithioate.
What is the SMILES notation for imidazo[1,2-a]pyrimidin-2-ylmethyl 4-ethylpiperazine-1-carbodithioate?
The canonical SMILES for imidazo[1,2-a]pyrimidin-2-ylmethyl 4-ethylpiperazine-1-carbodithioate is CCN1CCN(C(=S)SCc2cn3cccnc3n2)CC1.
What is the InChIKey of imidazo[1,2-a]pyrimidin-2-ylmethyl 4-ethylpiperazine-1-carbodithioate?
The InChIKey is LBAFOSJXDXHOKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5S2/c1-2-17-6-8-18(9-7-17)14(20)21-11-12-10-19-5-3-4-15-13(19)16-12/h3-5,10H,2,6-9,11H2,1H3.
What are the key properties of imidazo[1,2-a]pyrimidin-2-ylmethyl 4-ethylpiperazine-1-carbodithioate?
imidazo[1,2-a]pyrimidin-2-ylmethyl 4-ethylpiperazine-1-carbodithioate has a molecular weight of 321.47 g/mol, XLogP of 1.88, 3 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-ethylpiperazine-1-carbodithioate is sourced from PubChem (CID 3333502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).