2-[[4,6-bis(propan-2-ylamino)-1,3,5-triazin-2-yl]sulfanyl]acetonitrile

C11H18N6S — CID 154282918

IUPAC2-[[4,6-bis(propan-2-ylamino)-1,3,5-triazin-2-yl]sulfanyl]acetonitrile
SMILESCC(C)Nc1nc(NC(C)C)nc(SCC#N)n1
InChIInChI=1S/C11H18N6S/c1-7(2)13-9-15-10(14-8(3)4)17-11(16-9)18-6-5-12/h7-8H,6H2,1-4H3,(H2,13,14,15,16,17)
InChIKeyHQBMEQNWKLYLEQ-UHFFFAOYSA-N
MW266.37 g/mol
LogP2.13
Rot. Bonds6

About 2-[[4,6-bis(propan-2-ylamino)-1,3,5-triazin-2-yl]sulfanyl]acetonitrile

2-[[4,6-bis(propan-2-ylamino)-1,3,5-triazin-2-yl]sulfanyl]acetonitrile (PubChem CID 154282918) has the molecular formula C11H18N6S and a molecular weight of 266.37 g/mol. Its IUPAC name is 2-[[4,6-bis(propan-2-ylamino)-1,3,5-triazin-2-yl]sulfanyl]acetonitrile.

Molecular Properties

Compound Name2-[[4,6-bis(propan-2-ylamino)-1,3,5-triazin-2-yl]sulfanyl]acetonitrile
PubChem CID154282918
Molecular FormulaC11H18N6S
Molecular Weight266.37 g/mol
Exact Mass266.13
IUPAC Name2-[[4,6-bis(propan-2-ylamino)-1,3,5-triazin-2-yl]sulfanyl]acetonitrile
SMILESCC(C)Nc1nc(NC(C)C)nc(SCC#N)n1
InChIInChI=1S/C11H18N6S/c1-7(2)13-9-15-10(14-8(3)4)17-11(16-9)18-6-5-12/h7-8H,6H2,1-4H3,(H2,13,14,15,16,17)
InChIKeyHQBMEQNWKLYLEQ-UHFFFAOYSA-N
XLogP2.13
TPSA86.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[4,6-bis(propan-2-ylamino)-1,3,5-triazin-2-yl]sulfanyl]acetonitrile?
The IUPAC name of 2-[[4,6-bis(propan-2-ylamino)-1,3,5-triazin-2-yl]sulfanyl]acetonitrile (CID 154282918) is 2-[[4,6-bis(propan-2-ylamino)-1,3,5-triazin-2-yl]sulfanyl]acetonitrile.
What is the SMILES notation for 2-[[4,6-bis(propan-2-ylamino)-1,3,5-triazin-2-yl]sulfanyl]acetonitrile?
The canonical SMILES for 2-[[4,6-bis(propan-2-ylamino)-1,3,5-triazin-2-yl]sulfanyl]acetonitrile is CC(C)Nc1nc(NC(C)C)nc(SCC#N)n1.
What is the InChIKey of 2-[[4,6-bis(propan-2-ylamino)-1,3,5-triazin-2-yl]sulfanyl]acetonitrile?
The InChIKey is HQBMEQNWKLYLEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N6S/c1-7(2)13-9-15-10(14-8(3)4)17-11(16-9)18-6-5-12/h7-8H,6H2,1-4H3,(H2,13,14,15,16,17).
What are the key properties of 2-[[4,6-bis(propan-2-ylamino)-1,3,5-triazin-2-yl]sulfanyl]acetonitrile?
2-[[4,6-bis(propan-2-ylamino)-1,3,5-triazin-2-yl]sulfanyl]acetonitrile has a molecular weight of 266.37 g/mol, XLogP of 2.13, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4,6-bis(propan-2-ylamino)-1,3,5-triazin-2-yl]sulfanyl]acetonitrile is sourced from PubChem (CID 154282918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).