2-[[4-(tert-butylamino)-6-(dimethylamino)-1,3,5-triazin-2-yl]sulfanyl]acetonitrile

C11H18N6S — CID 42562027

IUPAC2-[[4-(tert-butylamino)-6-(dimethylamino)-1,3,5-triazin-2-yl]sulfanyl]acetonitrile
SMILESCN(C)c1nc(NC(C)(C)C)nc(SCC#N)n1
InChIInChI=1S/C11H18N6S/c1-11(2,3)16-8-13-9(17(4)5)15-10(14-8)18-7-6-12/h7H2,1-5H3,(H,13,14,15,16)
InChIKeyQACGODXONSFRAD-UHFFFAOYSA-N
MW266.37 g/mol
LogP1.76
Rot. Bonds4

About 2-[[4-(tert-butylamino)-6-(dimethylamino)-1,3,5-triazin-2-yl]sulfanyl]acetonitrile

2-[[4-(tert-butylamino)-6-(dimethylamino)-1,3,5-triazin-2-yl]sulfanyl]acetonitrile (PubChem CID 42562027) has the molecular formula C11H18N6S and a molecular weight of 266.37 g/mol. Its IUPAC name is 2-[[4-(tert-butylamino)-6-(dimethylamino)-1,3,5-triazin-2-yl]sulfanyl]acetonitrile.

Molecular Properties

Compound Name2-[[4-(tert-butylamino)-6-(dimethylamino)-1,3,5-triazin-2-yl]sulfanyl]acetonitrile
PubChem CID42562027
Molecular FormulaC11H18N6S
Molecular Weight266.37 g/mol
Exact Mass266.13
IUPAC Name2-[[4-(tert-butylamino)-6-(dimethylamino)-1,3,5-triazin-2-yl]sulfanyl]acetonitrile
SMILESCN(C)c1nc(NC(C)(C)C)nc(SCC#N)n1
InChIInChI=1S/C11H18N6S/c1-11(2,3)16-8-13-9(17(4)5)15-10(14-8)18-7-6-12/h7H2,1-5H3,(H,13,14,15,16)
InChIKeyQACGODXONSFRAD-UHFFFAOYSA-N
XLogP1.76
TPSA77.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(tert-butylamino)-6-(dimethylamino)-1,3,5-triazin-2-yl]sulfanyl]acetonitrile?
The IUPAC name of 2-[[4-(tert-butylamino)-6-(dimethylamino)-1,3,5-triazin-2-yl]sulfanyl]acetonitrile (CID 42562027) is 2-[[4-(tert-butylamino)-6-(dimethylamino)-1,3,5-triazin-2-yl]sulfanyl]acetonitrile.
What is the SMILES notation for 2-[[4-(tert-butylamino)-6-(dimethylamino)-1,3,5-triazin-2-yl]sulfanyl]acetonitrile?
The canonical SMILES for 2-[[4-(tert-butylamino)-6-(dimethylamino)-1,3,5-triazin-2-yl]sulfanyl]acetonitrile is CN(C)c1nc(NC(C)(C)C)nc(SCC#N)n1.
What is the InChIKey of 2-[[4-(tert-butylamino)-6-(dimethylamino)-1,3,5-triazin-2-yl]sulfanyl]acetonitrile?
The InChIKey is QACGODXONSFRAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N6S/c1-11(2,3)16-8-13-9(17(4)5)15-10(14-8)18-7-6-12/h7H2,1-5H3,(H,13,14,15,16).
What are the key properties of 2-[[4-(tert-butylamino)-6-(dimethylamino)-1,3,5-triazin-2-yl]sulfanyl]acetonitrile?
2-[[4-(tert-butylamino)-6-(dimethylamino)-1,3,5-triazin-2-yl]sulfanyl]acetonitrile has a molecular weight of 266.37 g/mol, XLogP of 1.76, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(tert-butylamino)-6-(dimethylamino)-1,3,5-triazin-2-yl]sulfanyl]acetonitrile is sourced from PubChem (CID 42562027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).