(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl pyrrolidine-1-carbodithioate

C13H16N4OS3 — CID 7614166

IUPAC(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl pyrrolidine-1-carbodithioate
SMILESCCc1nn2c(=O)cc(CSC(=S)N3CCCC3)nc2s1
InChIInChI=1S/C13H16N4OS3/c1-2-10-15-17-11(18)7-9(14-12(17)21-10)8-20-13(19)16-5-3-4-6-16/h7H,2-6,8H2,1H3
InChIKeyRFPWUEPWEZFIOR-UHFFFAOYSA-N
MW340.50 g/mol
LogP2.33
Rot. Bonds3

About (2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl pyrrolidine-1-carbodithioate

(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl pyrrolidine-1-carbodithioate (PubChem CID 7614166) has the molecular formula C13H16N4OS3 and a molecular weight of 340.50 g/mol. Its IUPAC name is (2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl pyrrolidine-1-carbodithioate.

Molecular Properties

Compound Name(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl pyrrolidine-1-carbodithioate
PubChem CID7614166
Molecular FormulaC13H16N4OS3
Molecular Weight340.50 g/mol
Exact Mass340.05
IUPAC Name(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl pyrrolidine-1-carbodithioate
SMILESCCc1nn2c(=O)cc(CSC(=S)N3CCCC3)nc2s1
InChIInChI=1S/C13H16N4OS3/c1-2-10-15-17-11(18)7-9(14-12(17)21-10)8-20-13(19)16-5-3-4-6-16/h7H,2-6,8H2,1H3
InChIKeyRFPWUEPWEZFIOR-UHFFFAOYSA-N
XLogP2.33
TPSA50.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.50
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-2-methylpropanoic acid
CID 81230773
(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl N-(diaminomethylidene)carbamimidothioate
CID 83083555
7-(azetidin-3-ylmethylsulfanylmethyl)-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 66290331
2-ethyl-7-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 8004965
2-ethyl-7-[(3-hydroxyazetidin-1-yl)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 63281999
2-ethyl-7-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 7631076
1-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidine-4-carbaldehyde
CID 62655022
7-[(3-aminopiperidin-1-yl)methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 61295957
7-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 47011003
7-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 92846194
7-[[4-(dimethylamino)azepan-1-yl]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 56899005
7-[(3-amino-4-pyridinyl)sulfanylmethyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 43299556

Frequently Asked Questions

What is the IUPAC name of (2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl pyrrolidine-1-carbodithioate?
The IUPAC name of (2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl pyrrolidine-1-carbodithioate (CID 7614166) is (2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl pyrrolidine-1-carbodithioate.
What is the SMILES notation for (2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl pyrrolidine-1-carbodithioate?
The canonical SMILES for (2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl pyrrolidine-1-carbodithioate is CCc1nn2c(=O)cc(CSC(=S)N3CCCC3)nc2s1.
What is the InChIKey of (2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl pyrrolidine-1-carbodithioate?
The InChIKey is RFPWUEPWEZFIOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4OS3/c1-2-10-15-17-11(18)7-9(14-12(17)21-10)8-20-13(19)16-5-3-4-6-16/h7H,2-6,8H2,1H3.
What are the key properties of (2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl pyrrolidine-1-carbodithioate?
(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl pyrrolidine-1-carbodithioate has a molecular weight of 340.50 g/mol, XLogP of 2.33, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl pyrrolidine-1-carbodithioate is sourced from PubChem (CID 7614166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).