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

C9H13N5S2 — CID 110189308

IUPAC[4-(tert-butylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl] thiocyanate
SMILESCSc1nc(NC(C)(C)C)nc(SC#N)n1
InChIInChI=1S/C9H13N5S2/c1-9(2,3)14-6-11-7(15-4)13-8(12-6)16-5-10/h1-4H3,(H,11,12,13,14)
InChIKeyIYKLOULRJWAKOS-UHFFFAOYSA-N
MW255.37 g/mol
LogP2.38
Rot. Bonds3

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

[4-(tert-butylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl] thiocyanate (PubChem CID 110189308) has the molecular formula C9H13N5S2 and a molecular weight of 255.37 g/mol. Its IUPAC name is [4-(tert-butylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl] thiocyanate.

Molecular Properties

Compound Name[4-(tert-butylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl] thiocyanate
PubChem CID110189308
Molecular FormulaC9H13N5S2
Molecular Weight255.37 g/mol
Exact Mass255.06
IUPAC Name[4-(tert-butylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl] thiocyanate
SMILESCSc1nc(NC(C)(C)C)nc(SC#N)n1
InChIInChI=1S/C9H13N5S2/c1-9(2,3)14-6-11-7(15-4)13-8(12-6)16-5-10/h1-4H3,(H,11,12,13,14)
InChIKeyIYKLOULRJWAKOS-UHFFFAOYSA-N
XLogP2.38
TPSA74.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.37
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(tert-butylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl] thiocyanate?
The IUPAC name of [4-(tert-butylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl] thiocyanate (CID 110189308) is [4-(tert-butylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl] thiocyanate.
What is the SMILES notation for [4-(tert-butylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl] thiocyanate?
The canonical SMILES for [4-(tert-butylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl] thiocyanate is CSc1nc(NC(C)(C)C)nc(SC#N)n1.
What is the InChIKey of [4-(tert-butylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl] thiocyanate?
The InChIKey is IYKLOULRJWAKOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N5S2/c1-9(2,3)14-6-11-7(15-4)13-8(12-6)16-5-10/h1-4H3,(H,11,12,13,14).
What are the key properties of [4-(tert-butylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl] thiocyanate?
[4-(tert-butylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl] thiocyanate has a molecular weight of 255.37 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(tert-butylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl] thiocyanate is sourced from PubChem (CID 110189308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).