N'-(6-methylsulfanyl-1,2,4,5-tetrazin-3-yl)hexane-1,6-diamine

C9H18N6S — CID 110192062

IUPACN'-(6-methylsulfanyl-1,2,4,5-tetrazin-3-yl)hexane-1,6-diamine
SMILESCSc1nnc(NCCCCCCN)nn1
InChIInChI=1S/C9H18N6S/c1-16-9-14-12-8(13-15-9)11-7-5-3-2-4-6-10/h2-7,10H2,1H3,(H,11,12,13)
InChIKeyOQGIAVUAJIERAU-UHFFFAOYSA-N
MW242.35 g/mol
LogP0.92
Rot. Bonds8

About N'-(6-methylsulfanyl-1,2,4,5-tetrazin-3-yl)hexane-1,6-diamine

N'-(6-methylsulfanyl-1,2,4,5-tetrazin-3-yl)hexane-1,6-diamine (PubChem CID 110192062) has the molecular formula C9H18N6S and a molecular weight of 242.35 g/mol. Its IUPAC name is N'-(6-methylsulfanyl-1,2,4,5-tetrazin-3-yl)hexane-1,6-diamine.

Molecular Properties

Compound NameN'-(6-methylsulfanyl-1,2,4,5-tetrazin-3-yl)hexane-1,6-diamine
PubChem CID110192062
Molecular FormulaC9H18N6S
Molecular Weight242.35 g/mol
Exact Mass242.13
IUPAC NameN'-(6-methylsulfanyl-1,2,4,5-tetrazin-3-yl)hexane-1,6-diamine
SMILESCSc1nnc(NCCCCCCN)nn1
InChIInChI=1S/C9H18N6S/c1-16-9-14-12-8(13-15-9)11-7-5-3-2-4-6-10/h2-7,10H2,1H3,(H,11,12,13)
InChIKeyOQGIAVUAJIERAU-UHFFFAOYSA-N
XLogP0.92
TPSA89.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.35
LogP ≤ 50.92
H-Bond Donors ≤ 52
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 N'-(6-methylsulfanyl-1,2,4,5-tetrazin-3-yl)hexane-1,6-diamine?
The IUPAC name of N'-(6-methylsulfanyl-1,2,4,5-tetrazin-3-yl)hexane-1,6-diamine (CID 110192062) is N'-(6-methylsulfanyl-1,2,4,5-tetrazin-3-yl)hexane-1,6-diamine.
What is the SMILES notation for N'-(6-methylsulfanyl-1,2,4,5-tetrazin-3-yl)hexane-1,6-diamine?
The canonical SMILES for N'-(6-methylsulfanyl-1,2,4,5-tetrazin-3-yl)hexane-1,6-diamine is CSc1nnc(NCCCCCCN)nn1.
What is the InChIKey of N'-(6-methylsulfanyl-1,2,4,5-tetrazin-3-yl)hexane-1,6-diamine?
The InChIKey is OQGIAVUAJIERAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N6S/c1-16-9-14-12-8(13-15-9)11-7-5-3-2-4-6-10/h2-7,10H2,1H3,(H,11,12,13).
What are the key properties of N'-(6-methylsulfanyl-1,2,4,5-tetrazin-3-yl)hexane-1,6-diamine?
N'-(6-methylsulfanyl-1,2,4,5-tetrazin-3-yl)hexane-1,6-diamine has a molecular weight of 242.35 g/mol, XLogP of 0.92, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(6-methylsulfanyl-1,2,4,5-tetrazin-3-yl)hexane-1,6-diamine is sourced from PubChem (CID 110192062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).