3-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methyl]-1-propylpyrimidine-2,4-dione

C12H17N5O2S — CID 80607828

IUPAC3-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methyl]-1-propylpyrimidine-2,4-dione
SMILESCCCn1ccc(=O)n(Cc2nnc(NCC)s2)c1=O
InChIInChI=1S/C12H17N5O2S/c1-3-6-16-7-5-10(18)17(12(16)19)8-9-14-15-11(20-9)13-4-2/h5,7H,3-4,6,8H2,1-2H3,(H,13,15)
InChIKeyJSFDBGXKJZTNHF-UHFFFAOYSA-N
MW295.37 g/mol
LogP0.75
Rot. Bonds6

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

3-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methyl]-1-propylpyrimidine-2,4-dione (PubChem CID 80607828) has the molecular formula C12H17N5O2S and a molecular weight of 295.37 g/mol. Its IUPAC name is 3-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methyl]-1-propylpyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methyl]-1-propylpyrimidine-2,4-dione
PubChem CID80607828
Molecular FormulaC12H17N5O2S
Molecular Weight295.37 g/mol
Exact Mass295.11
IUPAC Name3-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methyl]-1-propylpyrimidine-2,4-dione
SMILESCCCn1ccc(=O)n(Cc2nnc(NCC)s2)c1=O
InChIInChI=1S/C12H17N5O2S/c1-3-6-16-7-5-10(18)17(12(16)19)8-9-14-15-11(20-9)13-4-2/h5,7H,3-4,6,8H2,1-2H3,(H,13,15)
InChIKeyJSFDBGXKJZTNHF-UHFFFAOYSA-N
XLogP0.75
TPSA81.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.37
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methyl]-1-propylpyrimidine-2,4-dione?
The IUPAC name of 3-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methyl]-1-propylpyrimidine-2,4-dione (CID 80607828) is 3-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methyl]-1-propylpyrimidine-2,4-dione.
What is the SMILES notation for 3-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methyl]-1-propylpyrimidine-2,4-dione?
The canonical SMILES for 3-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methyl]-1-propylpyrimidine-2,4-dione is CCCn1ccc(=O)n(Cc2nnc(NCC)s2)c1=O.
What is the InChIKey of 3-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methyl]-1-propylpyrimidine-2,4-dione?
The InChIKey is JSFDBGXKJZTNHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O2S/c1-3-6-16-7-5-10(18)17(12(16)19)8-9-14-15-11(20-9)13-4-2/h5,7H,3-4,6,8H2,1-2H3,(H,13,15).
What are the key properties of 3-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methyl]-1-propylpyrimidine-2,4-dione?
3-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methyl]-1-propylpyrimidine-2,4-dione has a molecular weight of 295.37 g/mol, XLogP of 0.75, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methyl]-1-propylpyrimidine-2,4-dione is sourced from PubChem (CID 80607828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).