6-ethylsulfanyl-2-N-hexyl-4-N-methyl-1,3,5-triazine-2,4-diamine

C12H23N5S — CID 19935570

IUPAC6-ethylsulfanyl-2-N-hexyl-4-N-methyl-1,3,5-triazine-2,4-diamine
SMILESCCCCCCNc1nc(NC)nc(SCC)n1
InChIInChI=1S/C12H23N5S/c1-4-6-7-8-9-14-11-15-10(13-3)16-12(17-11)18-5-2/h4-9H2,1-3H3,(H2,13,14,15,16,17)
InChIKeyOZDBPRGJTUNDHX-UHFFFAOYSA-N
MW269.42 g/mol
LogP3.02
Rot. Bonds9

About 6-ethylsulfanyl-2-N-hexyl-4-N-methyl-1,3,5-triazine-2,4-diamine

6-ethylsulfanyl-2-N-hexyl-4-N-methyl-1,3,5-triazine-2,4-diamine (PubChem CID 19935570) has the molecular formula C12H23N5S and a molecular weight of 269.42 g/mol. Its IUPAC name is 6-ethylsulfanyl-2-N-hexyl-4-N-methyl-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-ethylsulfanyl-2-N-hexyl-4-N-methyl-1,3,5-triazine-2,4-diamine
PubChem CID19935570
Molecular FormulaC12H23N5S
Molecular Weight269.42 g/mol
Exact Mass269.17
IUPAC Name6-ethylsulfanyl-2-N-hexyl-4-N-methyl-1,3,5-triazine-2,4-diamine
SMILESCCCCCCNc1nc(NC)nc(SCC)n1
InChIInChI=1S/C12H23N5S/c1-4-6-7-8-9-14-11-15-10(13-3)16-12(17-11)18-5-2/h4-9H2,1-3H3,(H2,13,14,15,16,17)
InChIKeyOZDBPRGJTUNDHX-UHFFFAOYSA-N
XLogP3.02
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.42
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 6-ethylsulfanyl-2-N-hexyl-4-N-methyl-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-ethylsulfanyl-2-N-hexyl-4-N-methyl-1,3,5-triazine-2,4-diamine (CID 19935570) is 6-ethylsulfanyl-2-N-hexyl-4-N-methyl-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-ethylsulfanyl-2-N-hexyl-4-N-methyl-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-ethylsulfanyl-2-N-hexyl-4-N-methyl-1,3,5-triazine-2,4-diamine is CCCCCCNc1nc(NC)nc(SCC)n1.
What is the InChIKey of 6-ethylsulfanyl-2-N-hexyl-4-N-methyl-1,3,5-triazine-2,4-diamine?
The InChIKey is OZDBPRGJTUNDHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N5S/c1-4-6-7-8-9-14-11-15-10(13-3)16-12(17-11)18-5-2/h4-9H2,1-3H3,(H2,13,14,15,16,17).
What are the key properties of 6-ethylsulfanyl-2-N-hexyl-4-N-methyl-1,3,5-triazine-2,4-diamine?
6-ethylsulfanyl-2-N-hexyl-4-N-methyl-1,3,5-triazine-2,4-diamine has a molecular weight of 269.42 g/mol, XLogP of 3.02, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethylsulfanyl-2-N-hexyl-4-N-methyl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 19935570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).