2-(tert-butylamino)-5-(thian-4-yl)pentanenitrile

C14H26N2S — CID 20825369

IUPAC2-(tert-butylamino)-5-(thian-4-yl)pentanenitrile
SMILESCC(C)(C)NC(C#N)CCCC1CCSCC1
InChIInChI=1S/C14H26N2S/c1-14(2,3)16-13(11-15)6-4-5-12-7-9-17-10-8-12/h12-13,16H,4-10H2,1-3H3
InChIKeyJJQIYSKJTUBJMH-UHFFFAOYSA-N
MW254.44 g/mol
LogP3.58
Rot. Bonds5

About 2-(tert-butylamino)-5-(thian-4-yl)pentanenitrile

2-(tert-butylamino)-5-(thian-4-yl)pentanenitrile (PubChem CID 20825369) has the molecular formula C14H26N2S and a molecular weight of 254.44 g/mol. Its IUPAC name is 2-(tert-butylamino)-5-(thian-4-yl)pentanenitrile.

Molecular Properties

Compound Name2-(tert-butylamino)-5-(thian-4-yl)pentanenitrile
PubChem CID20825369
Molecular FormulaC14H26N2S
Molecular Weight254.44 g/mol
Exact Mass254.18
IUPAC Name2-(tert-butylamino)-5-(thian-4-yl)pentanenitrile
SMILESCC(C)(C)NC(C#N)CCCC1CCSCC1
InChIInChI=1S/C14H26N2S/c1-14(2,3)16-13(11-15)6-4-5-12-7-9-17-10-8-12/h12-13,16H,4-10H2,1-3H3
InChIKeyJJQIYSKJTUBJMH-UHFFFAOYSA-N
XLogP3.58
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.44
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(tert-butylamino)-5-(thian-4-yl)pentanenitrile?
The IUPAC name of 2-(tert-butylamino)-5-(thian-4-yl)pentanenitrile (CID 20825369) is 2-(tert-butylamino)-5-(thian-4-yl)pentanenitrile.
What is the SMILES notation for 2-(tert-butylamino)-5-(thian-4-yl)pentanenitrile?
The canonical SMILES for 2-(tert-butylamino)-5-(thian-4-yl)pentanenitrile is CC(C)(C)NC(C#N)CCCC1CCSCC1.
What is the InChIKey of 2-(tert-butylamino)-5-(thian-4-yl)pentanenitrile?
The InChIKey is JJQIYSKJTUBJMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2S/c1-14(2,3)16-13(11-15)6-4-5-12-7-9-17-10-8-12/h12-13,16H,4-10H2,1-3H3.
What are the key properties of 2-(tert-butylamino)-5-(thian-4-yl)pentanenitrile?
2-(tert-butylamino)-5-(thian-4-yl)pentanenitrile has a molecular weight of 254.44 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(tert-butylamino)-5-(thian-4-yl)pentanenitrile is sourced from PubChem (CID 20825369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).