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

C10H15ClN6S — CID 607939

IUPAC3-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]sulfanyl]-2-chloropropanenitrile
SMILESCN(C)c1nc(SCC(Cl)C#N)nc(N(C)C)n1
InChIInChI=1S/C10H15ClN6S/c1-16(2)8-13-9(17(3)4)15-10(14-8)18-6-7(11)5-12/h7H,6H2,1-4H3
InChIKeyIHPMAPBOTQMVRV-UHFFFAOYSA-N
MW286.79 g/mol
LogP1.23
Rot. Bonds5

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

3-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]sulfanyl]-2-chloropropanenitrile (PubChem CID 607939) has the molecular formula C10H15ClN6S and a molecular weight of 286.79 g/mol. Its IUPAC name is 3-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]sulfanyl]-2-chloropropanenitrile.

Molecular Properties

Compound Name3-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]sulfanyl]-2-chloropropanenitrile
PubChem CID607939
Molecular FormulaC10H15ClN6S
Molecular Weight286.79 g/mol
Exact Mass286.08
IUPAC Name3-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]sulfanyl]-2-chloropropanenitrile
SMILESCN(C)c1nc(SCC(Cl)C#N)nc(N(C)C)n1
InChIInChI=1S/C10H15ClN6S/c1-16(2)8-13-9(17(3)4)15-10(14-8)18-6-7(11)5-12/h7H,6H2,1-4H3
InChIKeyIHPMAPBOTQMVRV-UHFFFAOYSA-N
XLogP1.23
TPSA68.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.79
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]sulfanyl]-2-chloropropanenitrile?
The IUPAC name of 3-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]sulfanyl]-2-chloropropanenitrile (CID 607939) is 3-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]sulfanyl]-2-chloropropanenitrile.
What is the SMILES notation for 3-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]sulfanyl]-2-chloropropanenitrile?
The canonical SMILES for 3-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]sulfanyl]-2-chloropropanenitrile is CN(C)c1nc(SCC(Cl)C#N)nc(N(C)C)n1.
What is the InChIKey of 3-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]sulfanyl]-2-chloropropanenitrile?
The InChIKey is IHPMAPBOTQMVRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15ClN6S/c1-16(2)8-13-9(17(3)4)15-10(14-8)18-6-7(11)5-12/h7H,6H2,1-4H3.
What are the key properties of 3-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]sulfanyl]-2-chloropropanenitrile?
3-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]sulfanyl]-2-chloropropanenitrile has a molecular weight of 286.79 g/mol, XLogP of 1.23, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]sulfanyl]-2-chloropropanenitrile is sourced from PubChem (CID 607939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).