2-[[4-(tert-butylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]butanenitrile

C12H20N6S — CID 67180052

IUPAC2-[[4-(tert-butylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]butanenitrile
SMILESCCC(C#N)Nc1nc(NC(C)(C)C)nc(SC)n1
InChIInChI=1S/C12H20N6S/c1-6-8(7-13)14-9-15-10(18-12(2,3)4)17-11(16-9)19-5/h8H,6H2,1-5H3,(H2,14,15,16,17,18)
InChIKeyYQCXCVHSYOCTPV-UHFFFAOYSA-N
MW280.40 g/mol
LogP2.52
Rot. Bonds5

About 2-[[4-(tert-butylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]butanenitrile

2-[[4-(tert-butylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]butanenitrile (PubChem CID 67180052) has the molecular formula C12H20N6S and a molecular weight of 280.40 g/mol. Its IUPAC name is 2-[[4-(tert-butylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]butanenitrile.

Molecular Properties

Compound Name2-[[4-(tert-butylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]butanenitrile
PubChem CID67180052
Molecular FormulaC12H20N6S
Molecular Weight280.40 g/mol
Exact Mass280.15
IUPAC Name2-[[4-(tert-butylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]butanenitrile
SMILESCCC(C#N)Nc1nc(NC(C)(C)C)nc(SC)n1
InChIInChI=1S/C12H20N6S/c1-6-8(7-13)14-9-15-10(18-12(2,3)4)17-11(16-9)19-5/h8H,6H2,1-5H3,(H2,14,15,16,17,18)
InChIKeyYQCXCVHSYOCTPV-UHFFFAOYSA-N
XLogP2.52
TPSA86.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.40
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(tert-butylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]butanenitrile?
The IUPAC name of 2-[[4-(tert-butylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]butanenitrile (CID 67180052) is 2-[[4-(tert-butylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]butanenitrile.
What is the SMILES notation for 2-[[4-(tert-butylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]butanenitrile?
The canonical SMILES for 2-[[4-(tert-butylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]butanenitrile is CCC(C#N)Nc1nc(NC(C)(C)C)nc(SC)n1.
What is the InChIKey of 2-[[4-(tert-butylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]butanenitrile?
The InChIKey is YQCXCVHSYOCTPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N6S/c1-6-8(7-13)14-9-15-10(18-12(2,3)4)17-11(16-9)19-5/h8H,6H2,1-5H3,(H2,14,15,16,17,18).
What are the key properties of 2-[[4-(tert-butylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]butanenitrile?
2-[[4-(tert-butylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]butanenitrile has a molecular weight of 280.40 g/mol, XLogP of 2.52, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(tert-butylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]butanenitrile is sourced from PubChem (CID 67180052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).