imidazo[1,2-a]pyrimidin-2-ylmethyl pyrrolidine-1-carbodithioate

C12H14N4S2 — CID 3659377

IUPACimidazo[1,2-a]pyrimidin-2-ylmethyl pyrrolidine-1-carbodithioate
SMILESS=C(SCc1cn2cccnc2n1)N1CCCC1
InChIInChI=1S/C12H14N4S2/c17-12(15-5-1-2-6-15)18-9-10-8-16-7-3-4-13-11(16)14-10/h3-4,7-8H,1-2,5-6,9H2
InChIKeyYUNAJVLFOXNIDC-UHFFFAOYSA-N
MW278.41 g/mol
LogP2.34
Rot. Bonds2

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

imidazo[1,2-a]pyrimidin-2-ylmethyl pyrrolidine-1-carbodithioate (PubChem CID 3659377) has the molecular formula C12H14N4S2 and a molecular weight of 278.41 g/mol. Its IUPAC name is imidazo[1,2-a]pyrimidin-2-ylmethyl pyrrolidine-1-carbodithioate.

Molecular Properties

Compound Nameimidazo[1,2-a]pyrimidin-2-ylmethyl pyrrolidine-1-carbodithioate
PubChem CID3659377
Molecular FormulaC12H14N4S2
Molecular Weight278.41 g/mol
Exact Mass278.07
IUPAC Nameimidazo[1,2-a]pyrimidin-2-ylmethyl pyrrolidine-1-carbodithioate
SMILESS=C(SCc1cn2cccnc2n1)N1CCCC1
InChIInChI=1S/C12H14N4S2/c17-12(15-5-1-2-6-15)18-9-10-8-16-7-3-4-13-11(16)14-10/h3-4,7-8H,1-2,5-6,9H2
InChIKeyYUNAJVLFOXNIDC-UHFFFAOYSA-N
XLogP2.34
TPSA33.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.41
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(((1-methyl-1H-1,2,4-triazol-5-yl)thio)methyl)imidazo[1,2-a]pyrimidine
CID 708772
2-{[(1-methyl-1H-tetrazol-5-yl)thio]methyl}imidazo[1,2-a]pyrimidine
CID 708775
4-[4-(Pyrrolidin-1-ylmethyl)imidazol-1-yl]pyrimidine
CID 134138572
3-(Ethylsulfanyl)imidazo[1,5-a]pyrazine
CID 298356
Ethoxy[({imidazo[1,2-A]pyrimidin-2-YL}methyl)sulfanyl]methanethione
CID 700179
Imidazo[1,2-a]pyrimidin-2-ylmethyl diethylcarbamodithioate
CID 700181
2-(Pyrrolidin-1-ylmethyl)imidazo[1,2-a]pyrimidine
CID 3882199
6-(Pyrimidin-2-ylsulfanylmethyl)imidazo[2,1-b][1,3]thiazole
CID 4447936
9-(Thiolan-2-yl)purine
CID 129715167
2-(Imidazo[1,2-a]pyrimidin-2-ylmethylsulfanyl)-5-(trifluoromethyl)-1,3,4-thiadiazole
CID 99824952
5-(imidazo[1,2-a]pyrimidin-2-ylmethylsulfanyl)-N-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-amine
CID 121555507
2-((Imidazo[1,2-a]pyrimidin-2-ylmethyl)thio)-4,5-dihydrothiazole
CID 694270

Frequently Asked Questions

What is the IUPAC name of imidazo[1,2-a]pyrimidin-2-ylmethyl pyrrolidine-1-carbodithioate?
The IUPAC name of imidazo[1,2-a]pyrimidin-2-ylmethyl pyrrolidine-1-carbodithioate (CID 3659377) is imidazo[1,2-a]pyrimidin-2-ylmethyl pyrrolidine-1-carbodithioate.
What is the SMILES notation for imidazo[1,2-a]pyrimidin-2-ylmethyl pyrrolidine-1-carbodithioate?
The canonical SMILES for imidazo[1,2-a]pyrimidin-2-ylmethyl pyrrolidine-1-carbodithioate is S=C(SCc1cn2cccnc2n1)N1CCCC1.
What is the InChIKey of imidazo[1,2-a]pyrimidin-2-ylmethyl pyrrolidine-1-carbodithioate?
The InChIKey is YUNAJVLFOXNIDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4S2/c17-12(15-5-1-2-6-15)18-9-10-8-16-7-3-4-13-11(16)14-10/h3-4,7-8H,1-2,5-6,9H2.
What are the key properties of imidazo[1,2-a]pyrimidin-2-ylmethyl pyrrolidine-1-carbodithioate?
imidazo[1,2-a]pyrimidin-2-ylmethyl pyrrolidine-1-carbodithioate has a molecular weight of 278.41 g/mol, XLogP of 2.34, 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 pyrrolidine-1-carbodithioate is sourced from PubChem (CID 3659377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).