2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]acetonitrile

C8H10N4S2 — CID 82128218

IUPAC2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]acetonitrile
SMILESN#CCSc1nnc(N2CCCC2)s1
InChIInChI=1S/C8H10N4S2/c9-3-6-13-8-11-10-7(14-8)12-4-1-2-5-12/h1-2,4-6H2
InChIKeyDAPVGSXZGZLPLW-UHFFFAOYSA-N
MW226.33 g/mol
LogP1.75
Rot. Bonds3

About 2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]acetonitrile

2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]acetonitrile (PubChem CID 82128218) has the molecular formula C8H10N4S2 and a molecular weight of 226.33 g/mol. Its IUPAC name is 2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]acetonitrile.

Molecular Properties

Compound Name2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]acetonitrile
PubChem CID82128218
Molecular FormulaC8H10N4S2
Molecular Weight226.33 g/mol
Exact Mass226.03
IUPAC Name2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]acetonitrile
SMILESN#CCSc1nnc(N2CCCC2)s1
InChIInChI=1S/C8H10N4S2/c9-3-6-13-8-11-10-7(14-8)12-4-1-2-5-12/h1-2,4-6H2
InChIKeyDAPVGSXZGZLPLW-UHFFFAOYSA-N
XLogP1.75
TPSA52.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.33
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]acetonitrile?
The IUPAC name of 2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]acetonitrile (CID 82128218) is 2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]acetonitrile.
What is the SMILES notation for 2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]acetonitrile?
The canonical SMILES for 2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]acetonitrile is N#CCSc1nnc(N2CCCC2)s1.
What is the InChIKey of 2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]acetonitrile?
The InChIKey is DAPVGSXZGZLPLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N4S2/c9-3-6-13-8-11-10-7(14-8)12-4-1-2-5-12/h1-2,4-6H2.
What are the key properties of 2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]acetonitrile?
2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]acetonitrile has a molecular weight of 226.33 g/mol, XLogP of 1.75, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]acetonitrile is sourced from PubChem (CID 82128218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).