2-N,4-N-bis(1-methoxypropyl)-6-methylsulfanyl-1,3,5-triazine-2,4-diamine

C12H23N5O2S — CID 70412444

IUPAC2-N,4-N-bis(1-methoxypropyl)-6-methylsulfanyl-1,3,5-triazine-2,4-diamine
SMILESCCC(Nc1nc(NC(CC)OC)nc(SC)n1)OC
InChIInChI=1S/C12H23N5O2S/c1-6-8(18-3)13-10-15-11(14-9(7-2)19-4)17-12(16-10)20-5/h8-9H,6-7H2,1-5H3,(H2,13,14,15,16,17)
InChIKeyHSDBYPLSIHIFLX-UHFFFAOYSA-N
MW301.42 g/mol
LogP2.18
Rot. Bonds9

About 2-N,4-N-bis(1-methoxypropyl)-6-methylsulfanyl-1,3,5-triazine-2,4-diamine

2-N,4-N-bis(1-methoxypropyl)-6-methylsulfanyl-1,3,5-triazine-2,4-diamine (PubChem CID 70412444) has the molecular formula C12H23N5O2S and a molecular weight of 301.42 g/mol. Its IUPAC name is 2-N,4-N-bis(1-methoxypropyl)-6-methylsulfanyl-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N,4-N-bis(1-methoxypropyl)-6-methylsulfanyl-1,3,5-triazine-2,4-diamine
PubChem CID70412444
Molecular FormulaC12H23N5O2S
Molecular Weight301.42 g/mol
Exact Mass301.16
IUPAC Name2-N,4-N-bis(1-methoxypropyl)-6-methylsulfanyl-1,3,5-triazine-2,4-diamine
SMILESCCC(Nc1nc(NC(CC)OC)nc(SC)n1)OC
InChIInChI=1S/C12H23N5O2S/c1-6-8(18-3)13-10-15-11(14-9(7-2)19-4)17-12(16-10)20-5/h8-9H,6-7H2,1-5H3,(H2,13,14,15,16,17)
InChIKeyHSDBYPLSIHIFLX-UHFFFAOYSA-N
XLogP2.18
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.42
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-N,4-N-bis(1-methoxypropyl)-6-methylsulfanyl-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N,4-N-bis(1-methoxypropyl)-6-methylsulfanyl-1,3,5-triazine-2,4-diamine (CID 70412444) is 2-N,4-N-bis(1-methoxypropyl)-6-methylsulfanyl-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N,4-N-bis(1-methoxypropyl)-6-methylsulfanyl-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N,4-N-bis(1-methoxypropyl)-6-methylsulfanyl-1,3,5-triazine-2,4-diamine is CCC(Nc1nc(NC(CC)OC)nc(SC)n1)OC.
What is the InChIKey of 2-N,4-N-bis(1-methoxypropyl)-6-methylsulfanyl-1,3,5-triazine-2,4-diamine?
The InChIKey is HSDBYPLSIHIFLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N5O2S/c1-6-8(18-3)13-10-15-11(14-9(7-2)19-4)17-12(16-10)20-5/h8-9H,6-7H2,1-5H3,(H2,13,14,15,16,17).
What are the key properties of 2-N,4-N-bis(1-methoxypropyl)-6-methylsulfanyl-1,3,5-triazine-2,4-diamine?
2-N,4-N-bis(1-methoxypropyl)-6-methylsulfanyl-1,3,5-triazine-2,4-diamine has a molecular weight of 301.42 g/mol, XLogP of 2.18, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,4-N-bis(1-methoxypropyl)-6-methylsulfanyl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 70412444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).