6-methyl-5-[2-(naphthalen-1-ylamino)ethylamino]-2H-1,2,4-triazine-3-thione

C16H17N5S — CID 23412328

IUPAC6-methyl-5-[2-(naphthalen-1-ylamino)ethylamino]-2H-1,2,4-triazine-3-thione
SMILESCc1n[nH]c(=S)nc1NCCNc1cccc2ccccc12
InChIInChI=1S/C16H17N5S/c1-11-15(19-16(22)21-20-11)18-10-9-17-14-8-4-6-12-5-2-3-7-13(12)14/h2-8,17H,9-10H2,1H3,(H2,18,19,21,22)
InChIKeyOZZKADMOAIENIJ-UHFFFAOYSA-N
MW311.41 g/mol
LogP3.52
Rot. Bonds5

About 6-methyl-5-[2-(naphthalen-1-ylamino)ethylamino]-2H-1,2,4-triazine-3-thione

6-methyl-5-[2-(naphthalen-1-ylamino)ethylamino]-2H-1,2,4-triazine-3-thione (PubChem CID 23412328) has the molecular formula C16H17N5S and a molecular weight of 311.41 g/mol. Its IUPAC name is 6-methyl-5-[2-(naphthalen-1-ylamino)ethylamino]-2H-1,2,4-triazine-3-thione.

Molecular Properties

Compound Name6-methyl-5-[2-(naphthalen-1-ylamino)ethylamino]-2H-1,2,4-triazine-3-thione
PubChem CID23412328
Molecular FormulaC16H17N5S
Molecular Weight311.41 g/mol
Exact Mass311.12
IUPAC Name6-methyl-5-[2-(naphthalen-1-ylamino)ethylamino]-2H-1,2,4-triazine-3-thione
SMILESCc1n[nH]c(=S)nc1NCCNc1cccc2ccccc12
InChIInChI=1S/C16H17N5S/c1-11-15(19-16(22)21-20-11)18-10-9-17-14-8-4-6-12-5-2-3-7-13(12)14/h2-8,17H,9-10H2,1H3,(H2,18,19,21,22)
InChIKeyOZZKADMOAIENIJ-UHFFFAOYSA-N
XLogP3.52
TPSA65.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-5-[2-(naphthalen-1-ylamino)ethylamino]-2H-1,2,4-triazine-3-thione?
The IUPAC name of 6-methyl-5-[2-(naphthalen-1-ylamino)ethylamino]-2H-1,2,4-triazine-3-thione (CID 23412328) is 6-methyl-5-[2-(naphthalen-1-ylamino)ethylamino]-2H-1,2,4-triazine-3-thione.
What is the SMILES notation for 6-methyl-5-[2-(naphthalen-1-ylamino)ethylamino]-2H-1,2,4-triazine-3-thione?
The canonical SMILES for 6-methyl-5-[2-(naphthalen-1-ylamino)ethylamino]-2H-1,2,4-triazine-3-thione is Cc1n[nH]c(=S)nc1NCCNc1cccc2ccccc12.
What is the InChIKey of 6-methyl-5-[2-(naphthalen-1-ylamino)ethylamino]-2H-1,2,4-triazine-3-thione?
The InChIKey is OZZKADMOAIENIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5S/c1-11-15(19-16(22)21-20-11)18-10-9-17-14-8-4-6-12-5-2-3-7-13(12)14/h2-8,17H,9-10H2,1H3,(H2,18,19,21,22).
What are the key properties of 6-methyl-5-[2-(naphthalen-1-ylamino)ethylamino]-2H-1,2,4-triazine-3-thione?
6-methyl-5-[2-(naphthalen-1-ylamino)ethylamino]-2H-1,2,4-triazine-3-thione has a molecular weight of 311.41 g/mol, XLogP of 3.52, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-5-[2-(naphthalen-1-ylamino)ethylamino]-2H-1,2,4-triazine-3-thione is sourced from PubChem (CID 23412328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).