2-N,4-N,4-N-trimethyl-2-N-(1-methylsulfanylbutan-2-yl)-6-N-propyl-1,3,5-triazine-2,4,6-triamine

C14H28N6S — CID 115988791

IUPAC2-N,4-N,4-N-trimethyl-2-N-(1-methylsulfanylbutan-2-yl)-6-N-propyl-1,3,5-triazine-2,4,6-triamine
SMILESCCCNc1nc(N(C)C)nc(N(C)C(CC)CSC)n1
InChIInChI=1S/C14H28N6S/c1-7-9-15-12-16-13(19(3)4)18-14(17-12)20(5)11(8-2)10-21-6/h11H,7-10H2,1-6H3,(H,15,16,17,18)
InChIKeyAUXRLMLFMDLMEU-UHFFFAOYSA-N
MW312.49 g/mol
LogP2.34
Rot. Bonds9

About 2-N,4-N,4-N-trimethyl-2-N-(1-methylsulfanylbutan-2-yl)-6-N-propyl-1,3,5-triazine-2,4,6-triamine

2-N,4-N,4-N-trimethyl-2-N-(1-methylsulfanylbutan-2-yl)-6-N-propyl-1,3,5-triazine-2,4,6-triamine (PubChem CID 115988791) has the molecular formula C14H28N6S and a molecular weight of 312.49 g/mol. Its IUPAC name is 2-N,4-N,4-N-trimethyl-2-N-(1-methylsulfanylbutan-2-yl)-6-N-propyl-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Name2-N,4-N,4-N-trimethyl-2-N-(1-methylsulfanylbutan-2-yl)-6-N-propyl-1,3,5-triazine-2,4,6-triamine
PubChem CID115988791
Molecular FormulaC14H28N6S
Molecular Weight312.49 g/mol
Exact Mass312.21
IUPAC Name2-N,4-N,4-N-trimethyl-2-N-(1-methylsulfanylbutan-2-yl)-6-N-propyl-1,3,5-triazine-2,4,6-triamine
SMILESCCCNc1nc(N(C)C)nc(N(C)C(CC)CSC)n1
InChIInChI=1S/C14H28N6S/c1-7-9-15-12-16-13(19(3)4)18-14(17-12)20(5)11(8-2)10-21-6/h11H,7-10H2,1-6H3,(H,15,16,17,18)
InChIKeyAUXRLMLFMDLMEU-UHFFFAOYSA-N
XLogP2.34
TPSA57.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.49
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-N,4-N,4-N-trimethyl-2-N-(1-methylsulfanylbutan-2-yl)-6-N-propyl-1,3,5-triazine-2,4,6-triamine?
The IUPAC name of 2-N,4-N,4-N-trimethyl-2-N-(1-methylsulfanylbutan-2-yl)-6-N-propyl-1,3,5-triazine-2,4,6-triamine (CID 115988791) is 2-N,4-N,4-N-trimethyl-2-N-(1-methylsulfanylbutan-2-yl)-6-N-propyl-1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for 2-N,4-N,4-N-trimethyl-2-N-(1-methylsulfanylbutan-2-yl)-6-N-propyl-1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for 2-N,4-N,4-N-trimethyl-2-N-(1-methylsulfanylbutan-2-yl)-6-N-propyl-1,3,5-triazine-2,4,6-triamine is CCCNc1nc(N(C)C)nc(N(C)C(CC)CSC)n1.
What is the InChIKey of 2-N,4-N,4-N-trimethyl-2-N-(1-methylsulfanylbutan-2-yl)-6-N-propyl-1,3,5-triazine-2,4,6-triamine?
The InChIKey is AUXRLMLFMDLMEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N6S/c1-7-9-15-12-16-13(19(3)4)18-14(17-12)20(5)11(8-2)10-21-6/h11H,7-10H2,1-6H3,(H,15,16,17,18).
What are the key properties of 2-N,4-N,4-N-trimethyl-2-N-(1-methylsulfanylbutan-2-yl)-6-N-propyl-1,3,5-triazine-2,4,6-triamine?
2-N,4-N,4-N-trimethyl-2-N-(1-methylsulfanylbutan-2-yl)-6-N-propyl-1,3,5-triazine-2,4,6-triamine has a molecular weight of 312.49 g/mol, XLogP of 2.34, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,4-N,4-N-trimethyl-2-N-(1-methylsulfanylbutan-2-yl)-6-N-propyl-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 115988791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).