3-[[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]sulfanyl]propanenitrile

C10H16N6S — CID 14956705

IUPAC3-[[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]sulfanyl]propanenitrile
SMILESCCNc1nc(NCC)nc(SCCC#N)n1
InChIInChI=1S/C10H16N6S/c1-3-12-8-14-9(13-4-2)16-10(15-8)17-7-5-6-11/h3-5,7H2,1-2H3,(H2,12,13,14,15,16)
InChIKeyAJICBZMXHNZWTP-UHFFFAOYSA-N
MW252.35 g/mol
LogP1.74
Rot. Bonds7

About 3-[[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]sulfanyl]propanenitrile

3-[[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]sulfanyl]propanenitrile (PubChem CID 14956705) has the molecular formula C10H16N6S and a molecular weight of 252.35 g/mol. Its IUPAC name is 3-[[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]sulfanyl]propanenitrile.

Molecular Properties

Compound Name3-[[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]sulfanyl]propanenitrile
PubChem CID14956705
Molecular FormulaC10H16N6S
Molecular Weight252.35 g/mol
Exact Mass252.12
IUPAC Name3-[[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]sulfanyl]propanenitrile
SMILESCCNc1nc(NCC)nc(SCCC#N)n1
InChIInChI=1S/C10H16N6S/c1-3-12-8-14-9(13-4-2)16-10(15-8)17-7-5-6-11/h3-5,7H2,1-2H3,(H2,12,13,14,15,16)
InChIKeyAJICBZMXHNZWTP-UHFFFAOYSA-N
XLogP1.74
TPSA86.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]sulfanyl]propanenitrile?
The IUPAC name of 3-[[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]sulfanyl]propanenitrile (CID 14956705) is 3-[[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]sulfanyl]propanenitrile.
What is the SMILES notation for 3-[[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]sulfanyl]propanenitrile?
The canonical SMILES for 3-[[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]sulfanyl]propanenitrile is CCNc1nc(NCC)nc(SCCC#N)n1.
What is the InChIKey of 3-[[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]sulfanyl]propanenitrile?
The InChIKey is AJICBZMXHNZWTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N6S/c1-3-12-8-14-9(13-4-2)16-10(15-8)17-7-5-6-11/h3-5,7H2,1-2H3,(H2,12,13,14,15,16).
What are the key properties of 3-[[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]sulfanyl]propanenitrile?
3-[[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]sulfanyl]propanenitrile has a molecular weight of 252.35 g/mol, XLogP of 1.74, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]sulfanyl]propanenitrile is sourced from PubChem (CID 14956705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).