2-(benzylamino)-6-(ethylamino)-1H-1,3,5-triazine-4-thione

C12H15N5S — CID 976819

IUPAC2-(benzylamino)-6-(ethylamino)-1H-1,3,5-triazine-4-thione
SMILESCCNc1nc(=S)nc(NCc2ccccc2)[nH]1
InChIInChI=1S/C12H15N5S/c1-2-13-10-15-11(17-12(18)16-10)14-8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H3,13,14,15,16,17,18)
InChIKeyKHAUDILLRSJLIG-UHFFFAOYSA-N
MW261.35 g/mol
LogP2.58
Rot. Bonds5

About 2-(benzylamino)-6-(ethylamino)-1H-1,3,5-triazine-4-thione

2-(benzylamino)-6-(ethylamino)-1H-1,3,5-triazine-4-thione (PubChem CID 976819) has the molecular formula C12H15N5S and a molecular weight of 261.35 g/mol. Its IUPAC name is 2-(benzylamino)-6-(ethylamino)-1H-1,3,5-triazine-4-thione.

Molecular Properties

Compound Name2-(benzylamino)-6-(ethylamino)-1H-1,3,5-triazine-4-thione
PubChem CID976819
Molecular FormulaC12H15N5S
Molecular Weight261.35 g/mol
Exact Mass261.10
IUPAC Name2-(benzylamino)-6-(ethylamino)-1H-1,3,5-triazine-4-thione
SMILESCCNc1nc(=S)nc(NCc2ccccc2)[nH]1
InChIInChI=1S/C12H15N5S/c1-2-13-10-15-11(17-12(18)16-10)14-8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H3,13,14,15,16,17,18)
InChIKeyKHAUDILLRSJLIG-UHFFFAOYSA-N
XLogP2.58
TPSA65.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(benzylamino)-6-(ethylamino)-1H-1,3,5-triazine-4-thione?
The IUPAC name of 2-(benzylamino)-6-(ethylamino)-1H-1,3,5-triazine-4-thione (CID 976819) is 2-(benzylamino)-6-(ethylamino)-1H-1,3,5-triazine-4-thione.
What is the SMILES notation for 2-(benzylamino)-6-(ethylamino)-1H-1,3,5-triazine-4-thione?
The canonical SMILES for 2-(benzylamino)-6-(ethylamino)-1H-1,3,5-triazine-4-thione is CCNc1nc(=S)nc(NCc2ccccc2)[nH]1.
What is the InChIKey of 2-(benzylamino)-6-(ethylamino)-1H-1,3,5-triazine-4-thione?
The InChIKey is KHAUDILLRSJLIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5S/c1-2-13-10-15-11(17-12(18)16-10)14-8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H3,13,14,15,16,17,18).
What are the key properties of 2-(benzylamino)-6-(ethylamino)-1H-1,3,5-triazine-4-thione?
2-(benzylamino)-6-(ethylamino)-1H-1,3,5-triazine-4-thione has a molecular weight of 261.35 g/mol, XLogP of 2.58, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzylamino)-6-(ethylamino)-1H-1,3,5-triazine-4-thione is sourced from PubChem (CID 976819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).