3-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)-methylamino]propanenitrile

C10H16N4S — CID 133381635

IUPAC3-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)-methylamino]propanenitrile
SMILESCN(CCC#N)c1nnc(C(C)(C)C)s1
InChIInChI=1S/C10H16N4S/c1-10(2,3)8-12-13-9(15-8)14(4)7-5-6-11/h5,7H2,1-4H3
InChIKeyNFIQGVAJGSQLJY-UHFFFAOYSA-N
MW224.33 g/mol
LogP2.19
Rot. Bonds3

About 3-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)-methylamino]propanenitrile

3-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)-methylamino]propanenitrile (PubChem CID 133381635) has the molecular formula C10H16N4S and a molecular weight of 224.33 g/mol. Its IUPAC name is 3-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)-methylamino]propanenitrile.

Molecular Properties

Compound Name3-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)-methylamino]propanenitrile
PubChem CID133381635
Molecular FormulaC10H16N4S
Molecular Weight224.33 g/mol
Exact Mass224.11
IUPAC Name3-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)-methylamino]propanenitrile
SMILESCN(CCC#N)c1nnc(C(C)(C)C)s1
InChIInChI=1S/C10H16N4S/c1-10(2,3)8-12-13-9(15-8)14(4)7-5-6-11/h5,7H2,1-4H3
InChIKeyNFIQGVAJGSQLJY-UHFFFAOYSA-N
XLogP2.19
TPSA52.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.33
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)-methylamino]propanenitrile?
The IUPAC name of 3-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)-methylamino]propanenitrile (CID 133381635) is 3-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)-methylamino]propanenitrile.
What is the SMILES notation for 3-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)-methylamino]propanenitrile?
The canonical SMILES for 3-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)-methylamino]propanenitrile is CN(CCC#N)c1nnc(C(C)(C)C)s1.
What is the InChIKey of 3-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)-methylamino]propanenitrile?
The InChIKey is NFIQGVAJGSQLJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4S/c1-10(2,3)8-12-13-9(15-8)14(4)7-5-6-11/h5,7H2,1-4H3.
What are the key properties of 3-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)-methylamino]propanenitrile?
3-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)-methylamino]propanenitrile has a molecular weight of 224.33 g/mol, XLogP of 2.19, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)-methylamino]propanenitrile is sourced from PubChem (CID 133381635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).