4-(1,1-dioxothiolan-3-yl)-6-phenyl-1,3,5-triazin-2-amine

C13H14N4O2S — CID 115337607

IUPAC4-(1,1-dioxothiolan-3-yl)-6-phenyl-1,3,5-triazin-2-amine
SMILESNc1nc(-c2ccccc2)nc(C2CCS(=O)(=O)C2)n1
InChIInChI=1S/C13H14N4O2S/c14-13-16-11(9-4-2-1-3-5-9)15-12(17-13)10-6-7-20(18,19)8-10/h1-5,10H,6-8H2,(H2,14,15,16,17)
InChIKeyYVVVWLKJEMUYJW-UHFFFAOYSA-N
MW290.35 g/mol
LogP1.02
Rot. Bonds2

About 4-(1,1-dioxothiolan-3-yl)-6-phenyl-1,3,5-triazin-2-amine

4-(1,1-dioxothiolan-3-yl)-6-phenyl-1,3,5-triazin-2-amine (PubChem CID 115337607) has the molecular formula C13H14N4O2S and a molecular weight of 290.35 g/mol. Its IUPAC name is 4-(1,1-dioxothiolan-3-yl)-6-phenyl-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-(1,1-dioxothiolan-3-yl)-6-phenyl-1,3,5-triazin-2-amine
PubChem CID115337607
Molecular FormulaC13H14N4O2S
Molecular Weight290.35 g/mol
Exact Mass290.08
IUPAC Name4-(1,1-dioxothiolan-3-yl)-6-phenyl-1,3,5-triazin-2-amine
SMILESNc1nc(-c2ccccc2)nc(C2CCS(=O)(=O)C2)n1
InChIInChI=1S/C13H14N4O2S/c14-13-16-11(9-4-2-1-3-5-9)15-12(17-13)10-6-7-20(18,19)8-10/h1-5,10H,6-8H2,(H2,14,15,16,17)
InChIKeyYVVVWLKJEMUYJW-UHFFFAOYSA-N
XLogP1.02
TPSA98.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.35
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-(2-methylcyclopropyl)-6-phenyl-1,3,5-triazin-2-amine
CID 65420466
2-cyclopropyl-4,6-diphenyl-1,3,5-triazine
CID 135273812
3-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 115335898
4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-amine
CID 22352251
2-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-1-phenylethanone
CID 115337494
2-(1,1-dioxothiolan-3-yl)-[1,2,4]triazolo[1,5-a]pyridin-5-amine
CID 117131133
2-(1,1-dioxothiolan-3-yl)-4-phenyl-1H-pyrimidin-6-one
CID 136965600
4-cycloheptyl-6-(4-methylphenyl)-1,3,5-triazin-2-amine
CID 63867173
formamide;6-phenyl-1,3,5-triazine-2,4-diamine
CID 90097398
4-cyclopropyl-6-(4-methylsulfanylphenyl)-1,3,5-triazin-2-amine
CID 106850121
2-[5-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-3-yl]aniline
CID 63903667
6-N-cyclohexyl-4-N-(1,1-dioxothiolan-3-yl)-2-phenylpyrimidine-4,6-diamine
CID 112880169

Frequently Asked Questions

What is the IUPAC name of 4-(1,1-dioxothiolan-3-yl)-6-phenyl-1,3,5-triazin-2-amine?
The IUPAC name of 4-(1,1-dioxothiolan-3-yl)-6-phenyl-1,3,5-triazin-2-amine (CID 115337607) is 4-(1,1-dioxothiolan-3-yl)-6-phenyl-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-(1,1-dioxothiolan-3-yl)-6-phenyl-1,3,5-triazin-2-amine?
The canonical SMILES for 4-(1,1-dioxothiolan-3-yl)-6-phenyl-1,3,5-triazin-2-amine is Nc1nc(-c2ccccc2)nc(C2CCS(=O)(=O)C2)n1.
What is the InChIKey of 4-(1,1-dioxothiolan-3-yl)-6-phenyl-1,3,5-triazin-2-amine?
The InChIKey is YVVVWLKJEMUYJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O2S/c14-13-16-11(9-4-2-1-3-5-9)15-12(17-13)10-6-7-20(18,19)8-10/h1-5,10H,6-8H2,(H2,14,15,16,17).
What are the key properties of 4-(1,1-dioxothiolan-3-yl)-6-phenyl-1,3,5-triazin-2-amine?
4-(1,1-dioxothiolan-3-yl)-6-phenyl-1,3,5-triazin-2-amine has a molecular weight of 290.35 g/mol, XLogP of 1.02, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1-dioxothiolan-3-yl)-6-phenyl-1,3,5-triazin-2-amine is sourced from PubChem (CID 115337607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).