N'-(4-chloro-6-decylsulfanyl-1,3,5-triazin-2-yl)ethane-1,2-diamine

C15H28ClN5S — CID 118920928

IUPACN'-(4-chloro-6-decylsulfanyl-1,3,5-triazin-2-yl)ethane-1,2-diamine
SMILESCCCCCCCCCCSc1nc(Cl)nc(NCCN)n1
InChIInChI=1S/C15H28ClN5S/c1-2-3-4-5-6-7-8-9-12-22-15-20-13(16)19-14(21-15)18-11-10-17/h2-12,17H2,1H3,(H,18,19,20,21)
InChIKeyPBMLRRDCQNEWSJ-UHFFFAOYSA-N
MW345.94 g/mol
LogP4.13
Rot. Bonds13

About N'-(4-chloro-6-decylsulfanyl-1,3,5-triazin-2-yl)ethane-1,2-diamine

N'-(4-chloro-6-decylsulfanyl-1,3,5-triazin-2-yl)ethane-1,2-diamine (PubChem CID 118920928) has the molecular formula C15H28ClN5S and a molecular weight of 345.94 g/mol. Its IUPAC name is N'-(4-chloro-6-decylsulfanyl-1,3,5-triazin-2-yl)ethane-1,2-diamine.

Molecular Properties

Compound NameN'-(4-chloro-6-decylsulfanyl-1,3,5-triazin-2-yl)ethane-1,2-diamine
PubChem CID118920928
Molecular FormulaC15H28ClN5S
Molecular Weight345.94 g/mol
Exact Mass345.18
IUPAC NameN'-(4-chloro-6-decylsulfanyl-1,3,5-triazin-2-yl)ethane-1,2-diamine
SMILESCCCCCCCCCCSc1nc(Cl)nc(NCCN)n1
InChIInChI=1S/C15H28ClN5S/c1-2-3-4-5-6-7-8-9-12-22-15-20-13(16)19-14(21-15)18-11-10-17/h2-12,17H2,1H3,(H,18,19,20,21)
InChIKeyPBMLRRDCQNEWSJ-UHFFFAOYSA-N
XLogP4.13
TPSA76.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.94
LogP ≤ 54.13
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 N'-(4-chloro-6-decylsulfanyl-1,3,5-triazin-2-yl)ethane-1,2-diamine?
The IUPAC name of N'-(4-chloro-6-decylsulfanyl-1,3,5-triazin-2-yl)ethane-1,2-diamine (CID 118920928) is N'-(4-chloro-6-decylsulfanyl-1,3,5-triazin-2-yl)ethane-1,2-diamine.
What is the SMILES notation for N'-(4-chloro-6-decylsulfanyl-1,3,5-triazin-2-yl)ethane-1,2-diamine?
The canonical SMILES for N'-(4-chloro-6-decylsulfanyl-1,3,5-triazin-2-yl)ethane-1,2-diamine is CCCCCCCCCCSc1nc(Cl)nc(NCCN)n1.
What is the InChIKey of N'-(4-chloro-6-decylsulfanyl-1,3,5-triazin-2-yl)ethane-1,2-diamine?
The InChIKey is PBMLRRDCQNEWSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28ClN5S/c1-2-3-4-5-6-7-8-9-12-22-15-20-13(16)19-14(21-15)18-11-10-17/h2-12,17H2,1H3,(H,18,19,20,21).
What are the key properties of N'-(4-chloro-6-decylsulfanyl-1,3,5-triazin-2-yl)ethane-1,2-diamine?
N'-(4-chloro-6-decylsulfanyl-1,3,5-triazin-2-yl)ethane-1,2-diamine has a molecular weight of 345.94 g/mol, XLogP of 4.13, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-chloro-6-decylsulfanyl-1,3,5-triazin-2-yl)ethane-1,2-diamine is sourced from PubChem (CID 118920928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).