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

C14H18N4S2 — CID 3530068

IUPACimidazo[1,2-a]pyrimidin-2-ylmethyl 4-methylpiperidine-1-carbodithioate
SMILESCC1CCN(C(=S)SCc2cn3cccnc3n2)CC1
InChIInChI=1S/C14H18N4S2/c1-11-3-7-17(8-4-11)14(19)20-10-12-9-18-6-2-5-15-13(18)16-12/h2,5-6,9,11H,3-4,7-8,10H2,1H3
InChIKeyNUMFOZLWIPQMOV-UHFFFAOYSA-N
MW306.46 g/mol
LogP2.98
Rot. Bonds2

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

imidazo[1,2-a]pyrimidin-2-ylmethyl 4-methylpiperidine-1-carbodithioate (PubChem CID 3530068) has the molecular formula C14H18N4S2 and a molecular weight of 306.46 g/mol. Its IUPAC name is imidazo[1,2-a]pyrimidin-2-ylmethyl 4-methylpiperidine-1-carbodithioate.

Molecular Properties

Compound Nameimidazo[1,2-a]pyrimidin-2-ylmethyl 4-methylpiperidine-1-carbodithioate
PubChem CID3530068
Molecular FormulaC14H18N4S2
Molecular Weight306.46 g/mol
Exact Mass306.10
IUPAC Nameimidazo[1,2-a]pyrimidin-2-ylmethyl 4-methylpiperidine-1-carbodithioate
SMILESCC1CCN(C(=S)SCc2cn3cccnc3n2)CC1
InChIInChI=1S/C14H18N4S2/c1-11-3-7-17(8-4-11)14(19)20-10-12-9-18-6-2-5-15-13(18)16-12/h2,5-6,9,11H,3-4,7-8,10H2,1H3
InChIKeyNUMFOZLWIPQMOV-UHFFFAOYSA-N
XLogP2.98
TPSA33.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.46
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-methylpiperidine-1-carbodithioate?
The IUPAC name of imidazo[1,2-a]pyrimidin-2-ylmethyl 4-methylpiperidine-1-carbodithioate (CID 3530068) is imidazo[1,2-a]pyrimidin-2-ylmethyl 4-methylpiperidine-1-carbodithioate.
What is the SMILES notation for imidazo[1,2-a]pyrimidin-2-ylmethyl 4-methylpiperidine-1-carbodithioate?
The canonical SMILES for imidazo[1,2-a]pyrimidin-2-ylmethyl 4-methylpiperidine-1-carbodithioate is CC1CCN(C(=S)SCc2cn3cccnc3n2)CC1.
What is the InChIKey of imidazo[1,2-a]pyrimidin-2-ylmethyl 4-methylpiperidine-1-carbodithioate?
The InChIKey is NUMFOZLWIPQMOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4S2/c1-11-3-7-17(8-4-11)14(19)20-10-12-9-18-6-2-5-15-13(18)16-12/h2,5-6,9,11H,3-4,7-8,10H2,1H3.
What are the key properties of imidazo[1,2-a]pyrimidin-2-ylmethyl 4-methylpiperidine-1-carbodithioate?
imidazo[1,2-a]pyrimidin-2-ylmethyl 4-methylpiperidine-1-carbodithioate has a molecular weight of 306.46 g/mol, XLogP of 2.98, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for imidazo[1,2-a]pyrimidin-2-ylmethyl 4-methylpiperidine-1-carbodithioate is sourced from PubChem (CID 3530068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).