N-dodecyl-6-methylsulfanyl-1,2,4,5-tetrazin-3-amine

C15H29N5S — CID 110192063

IUPACN-dodecyl-6-methylsulfanyl-1,2,4,5-tetrazin-3-amine
SMILESCCCCCCCCCCCCNc1nnc(SC)nn1
InChIInChI=1S/C15H29N5S/c1-3-4-5-6-7-8-9-10-11-12-13-16-14-17-19-15(21-2)20-18-14/h3-13H2,1-2H3,(H,16,17,18)
InChIKeyDHJMZMCRNKIMIY-UHFFFAOYSA-N
MW311.50 g/mol
LogP4.32
Rot. Bonds13

About N-dodecyl-6-methylsulfanyl-1,2,4,5-tetrazin-3-amine

N-dodecyl-6-methylsulfanyl-1,2,4,5-tetrazin-3-amine (PubChem CID 110192063) has the molecular formula C15H29N5S and a molecular weight of 311.50 g/mol. Its IUPAC name is N-dodecyl-6-methylsulfanyl-1,2,4,5-tetrazin-3-amine.

Molecular Properties

Compound NameN-dodecyl-6-methylsulfanyl-1,2,4,5-tetrazin-3-amine
PubChem CID110192063
Molecular FormulaC15H29N5S
Molecular Weight311.50 g/mol
Exact Mass311.21
IUPAC NameN-dodecyl-6-methylsulfanyl-1,2,4,5-tetrazin-3-amine
SMILESCCCCCCCCCCCCNc1nnc(SC)nn1
InChIInChI=1S/C15H29N5S/c1-3-4-5-6-7-8-9-10-11-12-13-16-14-17-19-15(21-2)20-18-14/h3-13H2,1-2H3,(H,16,17,18)
InChIKeyDHJMZMCRNKIMIY-UHFFFAOYSA-N
XLogP4.32
TPSA63.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.50
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5,6-diethyl-N-octyl-1,2,4-triazin-3-amine
CID 105362763
5-fluoro-N-octylpyrimidin-2-amine
CID 115765356
5-methyl-N-octylpyrimidin-2-amine
CID 115568974
4,6-bis(hexylsulfanyl)-N-pentyl-1,3,5-triazin-2-amine
CID 19935568
4-N-decyl-6-N-methyl-2-methylsulfanylpyrimidine-4,6-diamine
CID 80838969
5-chloro-N-hexylpyrimidin-2-amine
CID 79555195
2-N,4-N-didecyl-1,3,5-triazine-2,4,6-triamine
CID 68586329
[[4-(hydroxymethylamino)-6-(octadecylamino)-1,3,5-triazin-2-yl]amino]methanol
CID 158284929
6-(3,5-dimethylpyrazol-1-yl)-N-undecyl-1,2,4,5-tetrazin-3-amine
CID 142764185
4-methylsulfanyl-2-(pentylamino)pyrimidine-5-carbonitrile
CID 70982911
4-methyl-N-octylpyrimidin-2-amine
CID 115568939
4-fluoro-N-heptylaniline
CID 43129312

Frequently Asked Questions

What is the IUPAC name of N-dodecyl-6-methylsulfanyl-1,2,4,5-tetrazin-3-amine?
The IUPAC name of N-dodecyl-6-methylsulfanyl-1,2,4,5-tetrazin-3-amine (CID 110192063) is N-dodecyl-6-methylsulfanyl-1,2,4,5-tetrazin-3-amine.
What is the SMILES notation for N-dodecyl-6-methylsulfanyl-1,2,4,5-tetrazin-3-amine?
The canonical SMILES for N-dodecyl-6-methylsulfanyl-1,2,4,5-tetrazin-3-amine is CCCCCCCCCCCCNc1nnc(SC)nn1.
What is the InChIKey of N-dodecyl-6-methylsulfanyl-1,2,4,5-tetrazin-3-amine?
The InChIKey is DHJMZMCRNKIMIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N5S/c1-3-4-5-6-7-8-9-10-11-12-13-16-14-17-19-15(21-2)20-18-14/h3-13H2,1-2H3,(H,16,17,18).
What are the key properties of N-dodecyl-6-methylsulfanyl-1,2,4,5-tetrazin-3-amine?
N-dodecyl-6-methylsulfanyl-1,2,4,5-tetrazin-3-amine has a molecular weight of 311.50 g/mol, XLogP of 4.32, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-dodecyl-6-methylsulfanyl-1,2,4,5-tetrazin-3-amine is sourced from PubChem (CID 110192063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).