imidazo[1,2-a]pyrimidin-2-ylmethyl N,N-diethylcarbamodithioate

C12H16N4S2 — CID 700181

IUPACimidazo[1,2-a]pyrimidin-2-ylmethyl N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)SCc1cn2cccnc2n1
InChIInChI=1S/C12H16N4S2/c1-3-15(4-2)12(17)18-9-10-8-16-7-5-6-13-11(16)14-10/h5-8H,3-4,9H2,1-2H3
InChIKeyVUVZVNVGPRDQSY-UHFFFAOYSA-N
MW280.42 g/mol
LogP2.59
Rot. Bonds4

About imidazo[1,2-a]pyrimidin-2-ylmethyl N,N-diethylcarbamodithioate

imidazo[1,2-a]pyrimidin-2-ylmethyl N,N-diethylcarbamodithioate (PubChem CID 700181) has the molecular formula C12H16N4S2 and a molecular weight of 280.42 g/mol. Its IUPAC name is imidazo[1,2-a]pyrimidin-2-ylmethyl N,N-diethylcarbamodithioate.

Molecular Properties

Compound Nameimidazo[1,2-a]pyrimidin-2-ylmethyl N,N-diethylcarbamodithioate
PubChem CID700181
Molecular FormulaC12H16N4S2
Molecular Weight280.42 g/mol
Exact Mass280.08
IUPAC Nameimidazo[1,2-a]pyrimidin-2-ylmethyl N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)SCc1cn2cccnc2n1
InChIInChI=1S/C12H16N4S2/c1-3-15(4-2)12(17)18-9-10-8-16-7-5-6-13-11(16)14-10/h5-8H,3-4,9H2,1-2H3
InChIKeyVUVZVNVGPRDQSY-UHFFFAOYSA-N
XLogP2.59
TPSA33.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.42
LogP ≤ 52.59
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 N,N-diethylcarbamodithioate?
The IUPAC name of imidazo[1,2-a]pyrimidin-2-ylmethyl N,N-diethylcarbamodithioate (CID 700181) is imidazo[1,2-a]pyrimidin-2-ylmethyl N,N-diethylcarbamodithioate.
What is the SMILES notation for imidazo[1,2-a]pyrimidin-2-ylmethyl N,N-diethylcarbamodithioate?
The canonical SMILES for imidazo[1,2-a]pyrimidin-2-ylmethyl N,N-diethylcarbamodithioate is CCN(CC)C(=S)SCc1cn2cccnc2n1.
What is the InChIKey of imidazo[1,2-a]pyrimidin-2-ylmethyl N,N-diethylcarbamodithioate?
The InChIKey is VUVZVNVGPRDQSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4S2/c1-3-15(4-2)12(17)18-9-10-8-16-7-5-6-13-11(16)14-10/h5-8H,3-4,9H2,1-2H3.
What are the key properties of imidazo[1,2-a]pyrimidin-2-ylmethyl N,N-diethylcarbamodithioate?
imidazo[1,2-a]pyrimidin-2-ylmethyl N,N-diethylcarbamodithioate has a molecular weight of 280.42 g/mol, XLogP of 2.59, 4 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 N,N-diethylcarbamodithioate is sourced from PubChem (CID 700181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).