4-N-ethyl-2-N,2-N-dimethyl-6-[2-(4-methylphenoxy)ethylsulfanyl]-1,3,5-triazine-2,4-diamine

C16H23N5OS — CID 3237954

IUPAC4-N-ethyl-2-N,2-N-dimethyl-6-[2-(4-methylphenoxy)ethylsulfanyl]-1,3,5-triazine-2,4-diamine
SMILESCCNc1nc(SCCOc2ccc(C)cc2)nc(N(C)C)n1
InChIInChI=1S/C16H23N5OS/c1-5-17-14-18-15(21(3)4)20-16(19-14)23-11-10-22-13-8-6-12(2)7-9-13/h6-9H,5,10-11H2,1-4H3,(H,17,18,19,20)
InChIKeyXXLMDCWUVFEZGG-UHFFFAOYSA-N
MW333.46 g/mol
LogP2.85
Rot. Bonds8

About 4-N-ethyl-2-N,2-N-dimethyl-6-[2-(4-methylphenoxy)ethylsulfanyl]-1,3,5-triazine-2,4-diamine

4-N-ethyl-2-N,2-N-dimethyl-6-[2-(4-methylphenoxy)ethylsulfanyl]-1,3,5-triazine-2,4-diamine (PubChem CID 3237954) has the molecular formula C16H23N5OS and a molecular weight of 333.46 g/mol. Its IUPAC name is 4-N-ethyl-2-N,2-N-dimethyl-6-[2-(4-methylphenoxy)ethylsulfanyl]-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name4-N-ethyl-2-N,2-N-dimethyl-6-[2-(4-methylphenoxy)ethylsulfanyl]-1,3,5-triazine-2,4-diamine
PubChem CID3237954
Molecular FormulaC16H23N5OS
Molecular Weight333.46 g/mol
Exact Mass333.16
IUPAC Name4-N-ethyl-2-N,2-N-dimethyl-6-[2-(4-methylphenoxy)ethylsulfanyl]-1,3,5-triazine-2,4-diamine
SMILESCCNc1nc(SCCOc2ccc(C)cc2)nc(N(C)C)n1
InChIInChI=1S/C16H23N5OS/c1-5-17-14-18-15(21(3)4)20-16(19-14)23-11-10-22-13-8-6-12(2)7-9-13/h6-9H,5,10-11H2,1-4H3,(H,17,18,19,20)
InChIKeyXXLMDCWUVFEZGG-UHFFFAOYSA-N
XLogP2.85
TPSA63.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.46
LogP ≤ 52.85
H-Bond Donors ≤ 51
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 4-N-ethyl-2-N,2-N-dimethyl-6-[2-(4-methylphenoxy)ethylsulfanyl]-1,3,5-triazine-2,4-diamine?
The IUPAC name of 4-N-ethyl-2-N,2-N-dimethyl-6-[2-(4-methylphenoxy)ethylsulfanyl]-1,3,5-triazine-2,4-diamine (CID 3237954) is 4-N-ethyl-2-N,2-N-dimethyl-6-[2-(4-methylphenoxy)ethylsulfanyl]-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 4-N-ethyl-2-N,2-N-dimethyl-6-[2-(4-methylphenoxy)ethylsulfanyl]-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 4-N-ethyl-2-N,2-N-dimethyl-6-[2-(4-methylphenoxy)ethylsulfanyl]-1,3,5-triazine-2,4-diamine is CCNc1nc(SCCOc2ccc(C)cc2)nc(N(C)C)n1.
What is the InChIKey of 4-N-ethyl-2-N,2-N-dimethyl-6-[2-(4-methylphenoxy)ethylsulfanyl]-1,3,5-triazine-2,4-diamine?
The InChIKey is XXLMDCWUVFEZGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5OS/c1-5-17-14-18-15(21(3)4)20-16(19-14)23-11-10-22-13-8-6-12(2)7-9-13/h6-9H,5,10-11H2,1-4H3,(H,17,18,19,20).
What are the key properties of 4-N-ethyl-2-N,2-N-dimethyl-6-[2-(4-methylphenoxy)ethylsulfanyl]-1,3,5-triazine-2,4-diamine?
4-N-ethyl-2-N,2-N-dimethyl-6-[2-(4-methylphenoxy)ethylsulfanyl]-1,3,5-triazine-2,4-diamine has a molecular weight of 333.46 g/mol, XLogP of 2.85, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-ethyl-2-N,2-N-dimethyl-6-[2-(4-methylphenoxy)ethylsulfanyl]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 3237954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).