2-propan-2-ylsulfanyl-5-pyrrolidin-1-yl-1,3,4-thiadiazole

C9H15N3S2 — CID 59943620

IUPAC2-propan-2-ylsulfanyl-5-pyrrolidin-1-yl-1,3,4-thiadiazole
SMILESCC(C)Sc1nnc(N2CCCC2)s1
InChIInChI=1S/C9H15N3S2/c1-7(2)13-9-11-10-8(14-9)12-5-3-4-6-12/h7H,3-6H2,1-2H3
InChIKeyDKJZNCKULKECDL-UHFFFAOYSA-N
MW229.37 g/mol
LogP2.64
Rot. Bonds3

About 2-propan-2-ylsulfanyl-5-pyrrolidin-1-yl-1,3,4-thiadiazole

2-propan-2-ylsulfanyl-5-pyrrolidin-1-yl-1,3,4-thiadiazole (PubChem CID 59943620) has the molecular formula C9H15N3S2 and a molecular weight of 229.37 g/mol. Its IUPAC name is 2-propan-2-ylsulfanyl-5-pyrrolidin-1-yl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-propan-2-ylsulfanyl-5-pyrrolidin-1-yl-1,3,4-thiadiazole
PubChem CID59943620
Molecular FormulaC9H15N3S2
Molecular Weight229.37 g/mol
Exact Mass229.07
IUPAC Name2-propan-2-ylsulfanyl-5-pyrrolidin-1-yl-1,3,4-thiadiazole
SMILESCC(C)Sc1nnc(N2CCCC2)s1
InChIInChI=1S/C9H15N3S2/c1-7(2)13-9-11-10-8(14-9)12-5-3-4-6-12/h7H,3-6H2,1-2H3
InChIKeyDKJZNCKULKECDL-UHFFFAOYSA-N
XLogP2.64
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.37
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-propan-2-ylsulfanyl-5-pyrrolidin-1-yl-1,3,4-thiadiazole?
The IUPAC name of 2-propan-2-ylsulfanyl-5-pyrrolidin-1-yl-1,3,4-thiadiazole (CID 59943620) is 2-propan-2-ylsulfanyl-5-pyrrolidin-1-yl-1,3,4-thiadiazole.
What is the SMILES notation for 2-propan-2-ylsulfanyl-5-pyrrolidin-1-yl-1,3,4-thiadiazole?
The canonical SMILES for 2-propan-2-ylsulfanyl-5-pyrrolidin-1-yl-1,3,4-thiadiazole is CC(C)Sc1nnc(N2CCCC2)s1.
What is the InChIKey of 2-propan-2-ylsulfanyl-5-pyrrolidin-1-yl-1,3,4-thiadiazole?
The InChIKey is DKJZNCKULKECDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3S2/c1-7(2)13-9-11-10-8(14-9)12-5-3-4-6-12/h7H,3-6H2,1-2H3.
What are the key properties of 2-propan-2-ylsulfanyl-5-pyrrolidin-1-yl-1,3,4-thiadiazole?
2-propan-2-ylsulfanyl-5-pyrrolidin-1-yl-1,3,4-thiadiazole has a molecular weight of 229.37 g/mol, XLogP of 2.64, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-ylsulfanyl-5-pyrrolidin-1-yl-1,3,4-thiadiazole is sourced from PubChem (CID 59943620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).