1-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-3-(oxolan-3-yl)urea

C11H18N4O2S — CID 103839130

IUPAC1-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-3-(oxolan-3-yl)urea
SMILESCC(C)Cc1nnc(NC(=O)NC2CCOC2)s1
InChIInChI=1S/C11H18N4O2S/c1-7(2)5-9-14-15-11(18-9)13-10(16)12-8-3-4-17-6-8/h7-8H,3-6H2,1-2H3,(H2,12,13,15,16)
InChIKeyLBIFVGMUGOZBTK-UHFFFAOYSA-N
MW270.36 g/mol
LogP1.65
Rot. Bonds4

About 1-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-3-(oxolan-3-yl)urea

1-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-3-(oxolan-3-yl)urea (PubChem CID 103839130) has the molecular formula C11H18N4O2S and a molecular weight of 270.36 g/mol. Its IUPAC name is 1-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-3-(oxolan-3-yl)urea.

Molecular Properties

Compound Name1-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-3-(oxolan-3-yl)urea
PubChem CID103839130
Molecular FormulaC11H18N4O2S
Molecular Weight270.36 g/mol
Exact Mass270.12
IUPAC Name1-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-3-(oxolan-3-yl)urea
SMILESCC(C)Cc1nnc(NC(=O)NC2CCOC2)s1
InChIInChI=1S/C11H18N4O2S/c1-7(2)5-9-14-15-11(18-9)13-10(16)12-8-3-4-17-6-8/h7-8H,3-6H2,1-2H3,(H2,12,13,15,16)
InChIKeyLBIFVGMUGOZBTK-UHFFFAOYSA-N
XLogP1.65
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.36
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-3-(oxolan-3-yl)urea?
The IUPAC name of 1-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-3-(oxolan-3-yl)urea (CID 103839130) is 1-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-3-(oxolan-3-yl)urea.
What is the SMILES notation for 1-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-3-(oxolan-3-yl)urea?
The canonical SMILES for 1-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-3-(oxolan-3-yl)urea is CC(C)Cc1nnc(NC(=O)NC2CCOC2)s1.
What is the InChIKey of 1-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-3-(oxolan-3-yl)urea?
The InChIKey is LBIFVGMUGOZBTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O2S/c1-7(2)5-9-14-15-11(18-9)13-10(16)12-8-3-4-17-6-8/h7-8H,3-6H2,1-2H3,(H2,12,13,15,16).
What are the key properties of 1-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-3-(oxolan-3-yl)urea?
1-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-3-(oxolan-3-yl)urea has a molecular weight of 270.36 g/mol, XLogP of 1.65, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-3-(oxolan-3-yl)urea is sourced from PubChem (CID 103839130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).