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

C15H28IN5S — CID 129046484

IUPACN'-(4-decylsulfanyl-6-iodo-1,3,5-triazin-2-yl)ethane-1,2-diamine
SMILESCCCCCCCCCCSc1nc(I)nc(NCCN)n1
InChIInChI=1S/C15H28IN5S/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)
InChIKeyCEJPFIQNSAWATF-UHFFFAOYSA-N
MW437.40 g/mol
LogP4.08
Rot. Bonds13

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

N'-(4-decylsulfanyl-6-iodo-1,3,5-triazin-2-yl)ethane-1,2-diamine (PubChem CID 129046484) has the molecular formula C15H28IN5S and a molecular weight of 437.40 g/mol. Its IUPAC name is N'-(4-decylsulfanyl-6-iodo-1,3,5-triazin-2-yl)ethane-1,2-diamine.

Molecular Properties

Compound NameN'-(4-decylsulfanyl-6-iodo-1,3,5-triazin-2-yl)ethane-1,2-diamine
PubChem CID129046484
Molecular FormulaC15H28IN5S
Molecular Weight437.40 g/mol
Exact Mass437.11
IUPAC NameN'-(4-decylsulfanyl-6-iodo-1,3,5-triazin-2-yl)ethane-1,2-diamine
SMILESCCCCCCCCCCSc1nc(I)nc(NCCN)n1
InChIInChI=1S/C15H28IN5S/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)
InChIKeyCEJPFIQNSAWATF-UHFFFAOYSA-N
XLogP4.08
TPSA76.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.40
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze N'-(4-decylsulfanyl-6-iodo-1,3,5-triazin-2-yl)ethane-1,2-diamine with MolForge

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Related Compounds

6-(Butylsulfanyl)-N~2~,N~4~-di(propan-2-yl)-1,3,5-triazine-2,4-diamine
CID 305793
6-butylsulfanyl-2-N,4-N-diethyl-1,3,5-triazine-2,4-diamine;hydrochloride
CID 54607090
6-butylsulfanyl-2-N,4-N-diethyl-1,3,5-triazine-2,4-diamine
CID 426848
4,6-bis(butylsulfanyl)-N-dodecyl-1,3,5-triazin-2-amine
CID 19935555
2-N,4-N-dioctyl-6-propylsulfanyl-1,3,5-triazine-2,4-diamine
CID 19935559
6-decylsulfanyl-2-N-octyl-1,3,5-triazine-2,4-diamine
CID 19935565
6-ethylsulfanyl-2-N-hexyl-4-N-methyl-1,3,5-triazine-2,4-diamine
CID 19935570
2-N-methyl-6-nonylsulfanyl-1,3,5-triazine-2,4-diamine
CID 19935571
N'-(4-chloro-6-decylsulfanyl-1,3,5-triazin-2-yl)ethane-1,2-diamine
CID 118920928
N'-(4-decylsulfanyl-6-methyl-1,3,5-triazin-2-yl)ethane-1,2-diamine
CID 118921037
N'-(4-chloro-6-pentylsulfanyl-1,3,5-triazin-2-yl)ethane-1,2-diamine
CID 118921915
N'-(4-decylsulfanyl-6-methyl-1,3,5-triazin-2-yl)-N-methylethane-1,2-diamine
CID 118932888

Frequently Asked Questions

What is the IUPAC name of N'-(4-decylsulfanyl-6-iodo-1,3,5-triazin-2-yl)ethane-1,2-diamine?
The IUPAC name of N'-(4-decylsulfanyl-6-iodo-1,3,5-triazin-2-yl)ethane-1,2-diamine (CID 129046484) is N'-(4-decylsulfanyl-6-iodo-1,3,5-triazin-2-yl)ethane-1,2-diamine.
What is the SMILES notation for N'-(4-decylsulfanyl-6-iodo-1,3,5-triazin-2-yl)ethane-1,2-diamine?
The canonical SMILES for N'-(4-decylsulfanyl-6-iodo-1,3,5-triazin-2-yl)ethane-1,2-diamine is CCCCCCCCCCSc1nc(I)nc(NCCN)n1.
What is the InChIKey of N'-(4-decylsulfanyl-6-iodo-1,3,5-triazin-2-yl)ethane-1,2-diamine?
The InChIKey is CEJPFIQNSAWATF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28IN5S/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-decylsulfanyl-6-iodo-1,3,5-triazin-2-yl)ethane-1,2-diamine?
N'-(4-decylsulfanyl-6-iodo-1,3,5-triazin-2-yl)ethane-1,2-diamine has a molecular weight of 437.40 g/mol, XLogP of 4.08, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-decylsulfanyl-6-iodo-1,3,5-triazin-2-yl)ethane-1,2-diamine is sourced from PubChem (CID 129046484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).