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

C12H20N6S — CID 142681371

IUPAC4-[[4-(tert-butylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]butanenitrile
SMILESCSc1nc(NCCCC#N)nc(NC(C)(C)C)n1
InChIInChI=1S/C12H20N6S/c1-12(2,3)18-10-15-9(14-8-6-5-7-13)16-11(17-10)19-4/h5-6,8H2,1-4H3,(H2,14,15,16,17,18)
InChIKeyVHKQKZLBULYRGX-UHFFFAOYSA-N
MW280.40 g/mol
LogP2.52
Rot. Bonds6

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

4-[[4-(tert-butylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]butanenitrile (PubChem CID 142681371) has the molecular formula C12H20N6S and a molecular weight of 280.40 g/mol. Its IUPAC name is 4-[[4-(tert-butylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]butanenitrile.

Molecular Properties

Compound Name4-[[4-(tert-butylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]butanenitrile
PubChem CID142681371
Molecular FormulaC12H20N6S
Molecular Weight280.40 g/mol
Exact Mass280.15
IUPAC Name4-[[4-(tert-butylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]butanenitrile
SMILESCSc1nc(NCCCC#N)nc(NC(C)(C)C)n1
InChIInChI=1S/C12H20N6S/c1-12(2,3)18-10-15-9(14-8-6-5-7-13)16-11(17-10)19-4/h5-6,8H2,1-4H3,(H2,14,15,16,17,18)
InChIKeyVHKQKZLBULYRGX-UHFFFAOYSA-N
XLogP2.52
TPSA86.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(tert-butylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]butanenitrile?
The IUPAC name of 4-[[4-(tert-butylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]butanenitrile (CID 142681371) is 4-[[4-(tert-butylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]butanenitrile.
What is the SMILES notation for 4-[[4-(tert-butylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]butanenitrile?
The canonical SMILES for 4-[[4-(tert-butylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]butanenitrile is CSc1nc(NCCCC#N)nc(NC(C)(C)C)n1.
What is the InChIKey of 4-[[4-(tert-butylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]butanenitrile?
The InChIKey is VHKQKZLBULYRGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N6S/c1-12(2,3)18-10-15-9(14-8-6-5-7-13)16-11(17-10)19-4/h5-6,8H2,1-4H3,(H2,14,15,16,17,18).
What are the key properties of 4-[[4-(tert-butylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]butanenitrile?
4-[[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, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(tert-butylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]butanenitrile is sourced from PubChem (CID 142681371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).