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

C9H14N4O2S — CID 46987319

IUPAC1-(3-methyl-1,2,4-thiadiazol-5-yl)-3-(oxan-3-yl)urea
SMILESCc1nsc(NC(=O)NC2CCCOC2)n1
InChIInChI=1S/C9H14N4O2S/c1-6-10-9(16-13-6)12-8(14)11-7-3-2-4-15-5-7/h7H,2-5H2,1H3,(H2,10,11,12,13,14)
InChIKeyPTBHPQZQYUPDSY-UHFFFAOYSA-N
MW242.30 g/mol
LogP1.15
Rot. Bonds2

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

1-(3-methyl-1,2,4-thiadiazol-5-yl)-3-(oxan-3-yl)urea (PubChem CID 46987319) has the molecular formula C9H14N4O2S and a molecular weight of 242.30 g/mol. Its IUPAC name is 1-(3-methyl-1,2,4-thiadiazol-5-yl)-3-(oxan-3-yl)urea.

Molecular Properties

Compound Name1-(3-methyl-1,2,4-thiadiazol-5-yl)-3-(oxan-3-yl)urea
PubChem CID46987319
Molecular FormulaC9H14N4O2S
Molecular Weight242.30 g/mol
Exact Mass242.08
IUPAC Name1-(3-methyl-1,2,4-thiadiazol-5-yl)-3-(oxan-3-yl)urea
SMILESCc1nsc(NC(=O)NC2CCCOC2)n1
InChIInChI=1S/C9H14N4O2S/c1-6-10-9(16-13-6)12-8(14)11-7-3-2-4-15-5-7/h7H,2-5H2,1H3,(H2,10,11,12,13,14)
InChIKeyPTBHPQZQYUPDSY-UHFFFAOYSA-N
XLogP1.15
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.30
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methyl-1,2,4-thiadiazol-5-yl)-3-(oxan-3-yl)urea?
The IUPAC name of 1-(3-methyl-1,2,4-thiadiazol-5-yl)-3-(oxan-3-yl)urea (CID 46987319) is 1-(3-methyl-1,2,4-thiadiazol-5-yl)-3-(oxan-3-yl)urea.
What is the SMILES notation for 1-(3-methyl-1,2,4-thiadiazol-5-yl)-3-(oxan-3-yl)urea?
The canonical SMILES for 1-(3-methyl-1,2,4-thiadiazol-5-yl)-3-(oxan-3-yl)urea is Cc1nsc(NC(=O)NC2CCCOC2)n1.
What is the InChIKey of 1-(3-methyl-1,2,4-thiadiazol-5-yl)-3-(oxan-3-yl)urea?
The InChIKey is PTBHPQZQYUPDSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O2S/c1-6-10-9(16-13-6)12-8(14)11-7-3-2-4-15-5-7/h7H,2-5H2,1H3,(H2,10,11,12,13,14).
What are the key properties of 1-(3-methyl-1,2,4-thiadiazol-5-yl)-3-(oxan-3-yl)urea?
1-(3-methyl-1,2,4-thiadiazol-5-yl)-3-(oxan-3-yl)urea has a molecular weight of 242.30 g/mol, XLogP of 1.15, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyl-1,2,4-thiadiazol-5-yl)-3-(oxan-3-yl)urea is sourced from PubChem (CID 46987319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).