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

C8H12N4S2 — CID 9379644

IUPAC2-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetonitrile
SMILESCC(C)CNc1nnc(SCC#N)s1
InChIInChI=1S/C8H12N4S2/c1-6(2)5-10-7-11-12-8(14-7)13-4-3-9/h6H,4-5H2,1-2H3,(H,10,11)
InChIKeyOEGOVZIRVCUCBO-UHFFFAOYSA-N
MW228.35 g/mol
LogP2.22
Rot. Bonds5

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

2-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetonitrile (PubChem CID 9379644) has the molecular formula C8H12N4S2 and a molecular weight of 228.35 g/mol. Its IUPAC name is 2-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetonitrile.

Molecular Properties

Compound Name2-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetonitrile
PubChem CID9379644
Molecular FormulaC8H12N4S2
Molecular Weight228.35 g/mol
Exact Mass228.05
IUPAC Name2-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetonitrile
SMILESCC(C)CNc1nnc(SCC#N)s1
InChIInChI=1S/C8H12N4S2/c1-6(2)5-10-7-11-12-8(14-7)13-4-3-9/h6H,4-5H2,1-2H3,(H,10,11)
InChIKeyOEGOVZIRVCUCBO-UHFFFAOYSA-N
XLogP2.22
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.35
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetonitrile?
The IUPAC name of 2-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetonitrile (CID 9379644) is 2-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetonitrile.
What is the SMILES notation for 2-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetonitrile?
The canonical SMILES for 2-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetonitrile is CC(C)CNc1nnc(SCC#N)s1.
What is the InChIKey of 2-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetonitrile?
The InChIKey is OEGOVZIRVCUCBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4S2/c1-6(2)5-10-7-11-12-8(14-7)13-4-3-9/h6H,4-5H2,1-2H3,(H,10,11).
What are the key properties of 2-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetonitrile?
2-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetonitrile has a molecular weight of 228.35 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetonitrile is sourced from PubChem (CID 9379644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).