1-(2,2-dimethoxyethyl)-1-methyl-3-(1,2,4-thiadiazol-5-yl)urea

C8H14N4O3S — CID 146216324

IUPAC1-(2,2-dimethoxyethyl)-1-methyl-3-(1,2,4-thiadiazol-5-yl)urea
SMILESCOC(CN(C)C(=O)Nc1ncns1)OC
InChIInChI=1S/C8H14N4O3S/c1-12(4-6(14-2)15-3)8(13)11-7-9-5-10-16-7/h5-6H,4H2,1-3H3,(H,9,10,11,13)
InChIKeyHIQQCYLTFMZGKB-UHFFFAOYSA-N
MW246.29 g/mol
LogP0.62
Rot. Bonds5

About 1-(2,2-dimethoxyethyl)-1-methyl-3-(1,2,4-thiadiazol-5-yl)urea

1-(2,2-dimethoxyethyl)-1-methyl-3-(1,2,4-thiadiazol-5-yl)urea (PubChem CID 146216324) has the molecular formula C8H14N4O3S and a molecular weight of 246.29 g/mol. Its IUPAC name is 1-(2,2-dimethoxyethyl)-1-methyl-3-(1,2,4-thiadiazol-5-yl)urea.

Molecular Properties

Compound Name1-(2,2-dimethoxyethyl)-1-methyl-3-(1,2,4-thiadiazol-5-yl)urea
PubChem CID146216324
Molecular FormulaC8H14N4O3S
Molecular Weight246.29 g/mol
Exact Mass246.08
IUPAC Name1-(2,2-dimethoxyethyl)-1-methyl-3-(1,2,4-thiadiazol-5-yl)urea
SMILESCOC(CN(C)C(=O)Nc1ncns1)OC
InChIInChI=1S/C8H14N4O3S/c1-12(4-6(14-2)15-3)8(13)11-7-9-5-10-16-7/h5-6H,4H2,1-3H3,(H,9,10,11,13)
InChIKeyHIQQCYLTFMZGKB-UHFFFAOYSA-N
XLogP0.62
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.29
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-(2,2-dimethoxyethyl)-1,2,4-thiadiazol-5-amine
CID 107390184
1-(2-Methoxyethyl)-3-(1,2,4-thiadiazol-5-yl)urea
CID 108489072

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethoxyethyl)-1-methyl-3-(1,2,4-thiadiazol-5-yl)urea?
The IUPAC name of 1-(2,2-dimethoxyethyl)-1-methyl-3-(1,2,4-thiadiazol-5-yl)urea (CID 146216324) is 1-(2,2-dimethoxyethyl)-1-methyl-3-(1,2,4-thiadiazol-5-yl)urea.
What is the SMILES notation for 1-(2,2-dimethoxyethyl)-1-methyl-3-(1,2,4-thiadiazol-5-yl)urea?
The canonical SMILES for 1-(2,2-dimethoxyethyl)-1-methyl-3-(1,2,4-thiadiazol-5-yl)urea is COC(CN(C)C(=O)Nc1ncns1)OC.
What is the InChIKey of 1-(2,2-dimethoxyethyl)-1-methyl-3-(1,2,4-thiadiazol-5-yl)urea?
The InChIKey is HIQQCYLTFMZGKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N4O3S/c1-12(4-6(14-2)15-3)8(13)11-7-9-5-10-16-7/h5-6H,4H2,1-3H3,(H,9,10,11,13).
What are the key properties of 1-(2,2-dimethoxyethyl)-1-methyl-3-(1,2,4-thiadiazol-5-yl)urea?
1-(2,2-dimethoxyethyl)-1-methyl-3-(1,2,4-thiadiazol-5-yl)urea has a molecular weight of 246.29 g/mol, XLogP of 0.62, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethoxyethyl)-1-methyl-3-(1,2,4-thiadiazol-5-yl)urea is sourced from PubChem (CID 146216324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).