N-(1,1-dioxothian-4-yl)-5-ethyl-6-hydrazinylpyrimidin-4-amine

C11H19N5O2S — CID 80898843

IUPACN-(1,1-dioxothian-4-yl)-5-ethyl-6-hydrazinylpyrimidin-4-amine
SMILESCCc1c(NN)ncnc1NC1CCS(=O)(=O)CC1
InChIInChI=1S/C11H19N5O2S/c1-2-9-10(13-7-14-11(9)16-12)15-8-3-5-19(17,18)6-4-8/h7-8H,2-6,12H2,1H3,(H2,13,14,15,16)
InChIKeyXUUUCQIREJVTHZ-UHFFFAOYSA-N
MW285.37 g/mol
LogP0.31
Rot. Bonds4

About N-(1,1-dioxothian-4-yl)-5-ethyl-6-hydrazinylpyrimidin-4-amine

N-(1,1-dioxothian-4-yl)-5-ethyl-6-hydrazinylpyrimidin-4-amine (PubChem CID 80898843) has the molecular formula C11H19N5O2S and a molecular weight of 285.37 g/mol. Its IUPAC name is N-(1,1-dioxothian-4-yl)-5-ethyl-6-hydrazinylpyrimidin-4-amine.

Molecular Properties

Compound NameN-(1,1-dioxothian-4-yl)-5-ethyl-6-hydrazinylpyrimidin-4-amine
PubChem CID80898843
Molecular FormulaC11H19N5O2S
Molecular Weight285.37 g/mol
Exact Mass285.13
IUPAC NameN-(1,1-dioxothian-4-yl)-5-ethyl-6-hydrazinylpyrimidin-4-amine
SMILESCCc1c(NN)ncnc1NC1CCS(=O)(=O)CC1
InChIInChI=1S/C11H19N5O2S/c1-2-9-10(13-7-14-11(9)16-12)15-8-3-5-19(17,18)6-4-8/h7-8H,2-6,12H2,1H3,(H2,13,14,15,16)
InChIKeyXUUUCQIREJVTHZ-UHFFFAOYSA-N
XLogP0.31
TPSA110.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 50.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothian-4-yl)-5-ethyl-6-hydrazinylpyrimidin-4-amine?
The IUPAC name of N-(1,1-dioxothian-4-yl)-5-ethyl-6-hydrazinylpyrimidin-4-amine (CID 80898843) is N-(1,1-dioxothian-4-yl)-5-ethyl-6-hydrazinylpyrimidin-4-amine.
What is the SMILES notation for N-(1,1-dioxothian-4-yl)-5-ethyl-6-hydrazinylpyrimidin-4-amine?
The canonical SMILES for N-(1,1-dioxothian-4-yl)-5-ethyl-6-hydrazinylpyrimidin-4-amine is CCc1c(NN)ncnc1NC1CCS(=O)(=O)CC1.
What is the InChIKey of N-(1,1-dioxothian-4-yl)-5-ethyl-6-hydrazinylpyrimidin-4-amine?
The InChIKey is XUUUCQIREJVTHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N5O2S/c1-2-9-10(13-7-14-11(9)16-12)15-8-3-5-19(17,18)6-4-8/h7-8H,2-6,12H2,1H3,(H2,13,14,15,16).
What are the key properties of N-(1,1-dioxothian-4-yl)-5-ethyl-6-hydrazinylpyrimidin-4-amine?
N-(1,1-dioxothian-4-yl)-5-ethyl-6-hydrazinylpyrimidin-4-amine has a molecular weight of 285.37 g/mol, XLogP of 0.31, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothian-4-yl)-5-ethyl-6-hydrazinylpyrimidin-4-amine is sourced from PubChem (CID 80898843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).