5-[2-(diethylamino)ethyl]-2H-[1,2,4]triazino[5,6-b]indole-3-thione

C15H19N5S — CID 937851

IUPAC5-[2-(diethylamino)ethyl]-2H-[1,2,4]triazino[5,6-b]indole-3-thione
SMILESCCN(CC)CCn1c2ccccc2c2n[nH]c(=S)nc21
InChIInChI=1S/C15H19N5S/c1-3-19(4-2)9-10-20-12-8-6-5-7-11(12)13-14(20)16-15(21)18-17-13/h5-8H,3-4,9-10H2,1-2H3,(H,16,18,21)
InChIKeyWJADQMVJUWFISG-UHFFFAOYSA-N
MW301.42 g/mol
LogP2.98
Rot. Bonds5

About 5-[2-(diethylamino)ethyl]-2H-[1,2,4]triazino[5,6-b]indole-3-thione

5-[2-(diethylamino)ethyl]-2H-[1,2,4]triazino[5,6-b]indole-3-thione (PubChem CID 937851) has the molecular formula C15H19N5S and a molecular weight of 301.42 g/mol. Its IUPAC name is 5-[2-(diethylamino)ethyl]-2H-[1,2,4]triazino[5,6-b]indole-3-thione.

Molecular Properties

Compound Name5-[2-(diethylamino)ethyl]-2H-[1,2,4]triazino[5,6-b]indole-3-thione
PubChem CID937851
Molecular FormulaC15H19N5S
Molecular Weight301.42 g/mol
Exact Mass301.14
IUPAC Name5-[2-(diethylamino)ethyl]-2H-[1,2,4]triazino[5,6-b]indole-3-thione
SMILESCCN(CC)CCn1c2ccccc2c2n[nH]c(=S)nc21
InChIInChI=1S/C15H19N5S/c1-3-19(4-2)9-10-20-12-8-6-5-7-11(12)13-14(20)16-15(21)18-17-13/h5-8H,3-4,9-10H2,1-2H3,(H,16,18,21)
InChIKeyWJADQMVJUWFISG-UHFFFAOYSA-N
XLogP2.98
TPSA49.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.42
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-mercapto-5H-1,2,4-triazino(5,6-b)indole-5-acetic acid
CID 685919
5-Methyl-5H-as-triazino(5,6-b)indole-3-thiol
CID 685094
5-ethyl-8-methyl-2H-[1,2,4]triazino[5,6-b]indole-3-thione
CID 718205
5H-[1,2,4]Triazino[5,6-b]indole-3-thiol
CID 135403808
8-Fluoro-5-phenethyl-5H-[1,2,4]triazino[5,6-b]indole-3-thiol
CID 941673
5-benzyl-2-methyl-2,5-dihydro-3H-[1,2,4]triazino[5,6-b]indole-3-thione
CID 2816440
5-Methyl-5H-[1,2,4]triazino[5,6-b]indol-3-ol
CID 776913
5-Allyl-5H-[1,2,4]triazino[5,6-b]indole-3-thiol
CID 685093
2,5-Dihydro-5-(2-phenylethyl)-3H-1,2,4-triazino[5,6-b]indole-3-thione
CID 700555
8-Methyl-5-propyl-5H-[1,2,4]triazino[5,6-b]indole-3-thiol
CID 941411
5-ethyl-5H-[1,2,4]triazino[5,6-b]indole-3-thiol
CID 752131
5-benzyl-5H-[1,2,4]triazino[5,6-b]indole-3-thiol
CID 695347

Frequently Asked Questions

What is the IUPAC name of 5-[2-(diethylamino)ethyl]-2H-[1,2,4]triazino[5,6-b]indole-3-thione?
The IUPAC name of 5-[2-(diethylamino)ethyl]-2H-[1,2,4]triazino[5,6-b]indole-3-thione (CID 937851) is 5-[2-(diethylamino)ethyl]-2H-[1,2,4]triazino[5,6-b]indole-3-thione.
What is the SMILES notation for 5-[2-(diethylamino)ethyl]-2H-[1,2,4]triazino[5,6-b]indole-3-thione?
The canonical SMILES for 5-[2-(diethylamino)ethyl]-2H-[1,2,4]triazino[5,6-b]indole-3-thione is CCN(CC)CCn1c2ccccc2c2n[nH]c(=S)nc21.
What is the InChIKey of 5-[2-(diethylamino)ethyl]-2H-[1,2,4]triazino[5,6-b]indole-3-thione?
The InChIKey is WJADQMVJUWFISG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5S/c1-3-19(4-2)9-10-20-12-8-6-5-7-11(12)13-14(20)16-15(21)18-17-13/h5-8H,3-4,9-10H2,1-2H3,(H,16,18,21).
What are the key properties of 5-[2-(diethylamino)ethyl]-2H-[1,2,4]triazino[5,6-b]indole-3-thione?
5-[2-(diethylamino)ethyl]-2H-[1,2,4]triazino[5,6-b]indole-3-thione has a molecular weight of 301.42 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(diethylamino)ethyl]-2H-[1,2,4]triazino[5,6-b]indole-3-thione is sourced from PubChem (CID 937851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).