2-(tert-butylamino)-3-(thian-4-yl)propanenitrile

C12H22N2S — CID 20825363

IUPAC2-(tert-butylamino)-3-(thian-4-yl)propanenitrile
SMILESCC(C)(C)NC(C#N)CC1CCSCC1
InChIInChI=1S/C12H22N2S/c1-12(2,3)14-11(9-13)8-10-4-6-15-7-5-10/h10-11,14H,4-8H2,1-3H3
InChIKeyXZTCWESAOALKNP-UHFFFAOYSA-N
MW226.39 g/mol
LogP2.80
Rot. Bonds3

About 2-(tert-butylamino)-3-(thian-4-yl)propanenitrile

2-(tert-butylamino)-3-(thian-4-yl)propanenitrile (PubChem CID 20825363) has the molecular formula C12H22N2S and a molecular weight of 226.39 g/mol. Its IUPAC name is 2-(tert-butylamino)-3-(thian-4-yl)propanenitrile.

Molecular Properties

Compound Name2-(tert-butylamino)-3-(thian-4-yl)propanenitrile
PubChem CID20825363
Molecular FormulaC12H22N2S
Molecular Weight226.39 g/mol
Exact Mass226.15
IUPAC Name2-(tert-butylamino)-3-(thian-4-yl)propanenitrile
SMILESCC(C)(C)NC(C#N)CC1CCSCC1
InChIInChI=1S/C12H22N2S/c1-12(2,3)14-11(9-13)8-10-4-6-15-7-5-10/h10-11,14H,4-8H2,1-3H3
InChIKeyXZTCWESAOALKNP-UHFFFAOYSA-N
XLogP2.80
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.39
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(tert-butylamino)-3-(thian-4-yl)propanenitrile?
The IUPAC name of 2-(tert-butylamino)-3-(thian-4-yl)propanenitrile (CID 20825363) is 2-(tert-butylamino)-3-(thian-4-yl)propanenitrile.
What is the SMILES notation for 2-(tert-butylamino)-3-(thian-4-yl)propanenitrile?
The canonical SMILES for 2-(tert-butylamino)-3-(thian-4-yl)propanenitrile is CC(C)(C)NC(C#N)CC1CCSCC1.
What is the InChIKey of 2-(tert-butylamino)-3-(thian-4-yl)propanenitrile?
The InChIKey is XZTCWESAOALKNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2S/c1-12(2,3)14-11(9-13)8-10-4-6-15-7-5-10/h10-11,14H,4-8H2,1-3H3.
What are the key properties of 2-(tert-butylamino)-3-(thian-4-yl)propanenitrile?
2-(tert-butylamino)-3-(thian-4-yl)propanenitrile has a molecular weight of 226.39 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(tert-butylamino)-3-(thian-4-yl)propanenitrile is sourced from PubChem (CID 20825363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).