3-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-1-methylpyrimidine-2,4-dione

C8H9N5O2S — CID 80608820

IUPAC3-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-1-methylpyrimidine-2,4-dione
SMILESCn1ccc(=O)n(Cc2nnc(N)s2)c1=O
InChIInChI=1S/C8H9N5O2S/c1-12-3-2-6(14)13(8(12)15)4-5-10-11-7(9)16-5/h2-3H,4H2,1H3,(H2,9,11)
InChIKeyWBBVREOIAZILKD-UHFFFAOYSA-N
MW239.26 g/mol
LogP-0.97
Rot. Bonds2

About 3-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-1-methylpyrimidine-2,4-dione

3-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-1-methylpyrimidine-2,4-dione (PubChem CID 80608820) has the molecular formula C8H9N5O2S and a molecular weight of 239.26 g/mol. Its IUPAC name is 3-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-1-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-1-methylpyrimidine-2,4-dione
PubChem CID80608820
Molecular FormulaC8H9N5O2S
Molecular Weight239.26 g/mol
Exact Mass239.05
IUPAC Name3-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-1-methylpyrimidine-2,4-dione
SMILESCn1ccc(=O)n(Cc2nnc(N)s2)c1=O
InChIInChI=1S/C8H9N5O2S/c1-12-3-2-6(14)13(8(12)15)4-5-10-11-7(9)16-5/h2-3H,4H2,1H3,(H2,9,11)
InChIKeyWBBVREOIAZILKD-UHFFFAOYSA-N
XLogP-0.97
TPSA95.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.26
LogP ≤ 5-0.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-1-methylpyrimidine-2,4-dione?
The IUPAC name of 3-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-1-methylpyrimidine-2,4-dione (CID 80608820) is 3-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-1-methylpyrimidine-2,4-dione.
What is the SMILES notation for 3-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-1-methylpyrimidine-2,4-dione?
The canonical SMILES for 3-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-1-methylpyrimidine-2,4-dione is Cn1ccc(=O)n(Cc2nnc(N)s2)c1=O.
What is the InChIKey of 3-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-1-methylpyrimidine-2,4-dione?
The InChIKey is WBBVREOIAZILKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N5O2S/c1-12-3-2-6(14)13(8(12)15)4-5-10-11-7(9)16-5/h2-3H,4H2,1H3,(H2,9,11).
What are the key properties of 3-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-1-methylpyrimidine-2,4-dione?
3-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-1-methylpyrimidine-2,4-dione has a molecular weight of 239.26 g/mol, XLogP of -0.97, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-1-methylpyrimidine-2,4-dione is sourced from PubChem (CID 80608820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).