5-(1-phenylethylamino)-2H-1,2,4-triazine-3-thione

C11H12N4S — CID 23412209

IUPAC5-(1-phenylethylamino)-2H-1,2,4-triazine-3-thione
SMILESCC(Nc1cn[nH]c(=S)n1)c1ccccc1
InChIInChI=1S/C11H12N4S/c1-8(9-5-3-2-4-6-9)13-10-7-12-15-11(16)14-10/h2-8H,1H3,(H2,13,14,15,16)
InChIKeyJMODSOGIAXBXAY-UHFFFAOYSA-N
MW232.31 g/mol
LogP2.71
Rot. Bonds3

About 5-(1-phenylethylamino)-2H-1,2,4-triazine-3-thione

5-(1-phenylethylamino)-2H-1,2,4-triazine-3-thione (PubChem CID 23412209) has the molecular formula C11H12N4S and a molecular weight of 232.31 g/mol. Its IUPAC name is 5-(1-phenylethylamino)-2H-1,2,4-triazine-3-thione.

Molecular Properties

Compound Name5-(1-phenylethylamino)-2H-1,2,4-triazine-3-thione
PubChem CID23412209
Molecular FormulaC11H12N4S
Molecular Weight232.31 g/mol
Exact Mass232.08
IUPAC Name5-(1-phenylethylamino)-2H-1,2,4-triazine-3-thione
SMILESCC(Nc1cn[nH]c(=S)n1)c1ccccc1
InChIInChI=1S/C11H12N4S/c1-8(9-5-3-2-4-6-9)13-10-7-12-15-11(16)14-10/h2-8H,1H3,(H2,13,14,15,16)
InChIKeyJMODSOGIAXBXAY-UHFFFAOYSA-N
XLogP2.71
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.31
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-N-(1-phenylethyl)pyrazine-2,6-diamine
CID 78988844
3-[[(1S)-1-phenylethyl]amino]-1H-pyridazin-6-one
CID 121205925
5-(naphthalen-1-ylamino)-2H-1,2,4-triazine-3-thione
CID 23412159
5-chloro-N-[(1S)-1-phenylethyl]pyrazin-2-amine
CID 142671286
4-N-(1-phenylethyl)pyrimidine-2,4,6-triamine
CID 80769538
6-N-methyl-4-N-(1-phenylethyl)-2-propan-2-ylpyrimidine-4,6-diamine
CID 80956022
N-(1-phenylethyl)-1,3-thiazol-4-amine
CID 57022691
5-methyl-2-N-(1-phenylethyl)pyridine-2,4-diamine
CID 83265107
2-methyl-N-[6-(1-phenylethylamino)pyridazin-3-yl]propanamide
CID 113041157
N-(1-pyridin-4-ylethyl)quinoxalin-2-amine
CID 55024904
4-N-tert-butyl-2-methyl-6-N-(1-phenylethyl)pyrimidine-4,6-diamine
CID 112872076
3-N-(2,6-dichlorophenyl)-5-N-(1-phenylethyl)-1,2,4-triazine-3,5-diamine
CID 112949025

Frequently Asked Questions

What is the IUPAC name of 5-(1-phenylethylamino)-2H-1,2,4-triazine-3-thione?
The IUPAC name of 5-(1-phenylethylamino)-2H-1,2,4-triazine-3-thione (CID 23412209) is 5-(1-phenylethylamino)-2H-1,2,4-triazine-3-thione.
What is the SMILES notation for 5-(1-phenylethylamino)-2H-1,2,4-triazine-3-thione?
The canonical SMILES for 5-(1-phenylethylamino)-2H-1,2,4-triazine-3-thione is CC(Nc1cn[nH]c(=S)n1)c1ccccc1.
What is the InChIKey of 5-(1-phenylethylamino)-2H-1,2,4-triazine-3-thione?
The InChIKey is JMODSOGIAXBXAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4S/c1-8(9-5-3-2-4-6-9)13-10-7-12-15-11(16)14-10/h2-8H,1H3,(H2,13,14,15,16).
What are the key properties of 5-(1-phenylethylamino)-2H-1,2,4-triazine-3-thione?
5-(1-phenylethylamino)-2H-1,2,4-triazine-3-thione has a molecular weight of 232.31 g/mol, XLogP of 2.71, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-phenylethylamino)-2H-1,2,4-triazine-3-thione is sourced from PubChem (CID 23412209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).