1-(2-methyl-2-morpholin-4-ylbutyl)-3-(1,3,4-thiadiazol-2-yl)urea

C12H21N5O2S — CID 47191554

IUPAC1-(2-methyl-2-morpholin-4-ylbutyl)-3-(1,3,4-thiadiazol-2-yl)urea
SMILESCCC(C)(CNC(=O)Nc1nncs1)N1CCOCC1
InChIInChI=1S/C12H21N5O2S/c1-3-12(2,17-4-6-19-7-5-17)8-13-10(18)15-11-16-14-9-20-11/h9H,3-8H2,1-2H3,(H2,13,15,16,18)
InChIKeyXEOJGULCWFDOOI-UHFFFAOYSA-N
MW299.40 g/mol
LogP1.16
Rot. Bonds5

About 1-(2-methyl-2-morpholin-4-ylbutyl)-3-(1,3,4-thiadiazol-2-yl)urea

1-(2-methyl-2-morpholin-4-ylbutyl)-3-(1,3,4-thiadiazol-2-yl)urea (PubChem CID 47191554) has the molecular formula C12H21N5O2S and a molecular weight of 299.40 g/mol. Its IUPAC name is 1-(2-methyl-2-morpholin-4-ylbutyl)-3-(1,3,4-thiadiazol-2-yl)urea.

Molecular Properties

Compound Name1-(2-methyl-2-morpholin-4-ylbutyl)-3-(1,3,4-thiadiazol-2-yl)urea
PubChem CID47191554
Molecular FormulaC12H21N5O2S
Molecular Weight299.40 g/mol
Exact Mass299.14
IUPAC Name1-(2-methyl-2-morpholin-4-ylbutyl)-3-(1,3,4-thiadiazol-2-yl)urea
SMILESCCC(C)(CNC(=O)Nc1nncs1)N1CCOCC1
InChIInChI=1S/C12H21N5O2S/c1-3-12(2,17-4-6-19-7-5-17)8-13-10(18)15-11-16-14-9-20-11/h9H,3-8H2,1-2H3,(H2,13,15,16,18)
InChIKeyXEOJGULCWFDOOI-UHFFFAOYSA-N
XLogP1.16
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-2-morpholin-4-ylbutyl)-3-(1,3,4-thiadiazol-2-yl)urea?
The IUPAC name of 1-(2-methyl-2-morpholin-4-ylbutyl)-3-(1,3,4-thiadiazol-2-yl)urea (CID 47191554) is 1-(2-methyl-2-morpholin-4-ylbutyl)-3-(1,3,4-thiadiazol-2-yl)urea.
What is the SMILES notation for 1-(2-methyl-2-morpholin-4-ylbutyl)-3-(1,3,4-thiadiazol-2-yl)urea?
The canonical SMILES for 1-(2-methyl-2-morpholin-4-ylbutyl)-3-(1,3,4-thiadiazol-2-yl)urea is CCC(C)(CNC(=O)Nc1nncs1)N1CCOCC1.
What is the InChIKey of 1-(2-methyl-2-morpholin-4-ylbutyl)-3-(1,3,4-thiadiazol-2-yl)urea?
The InChIKey is XEOJGULCWFDOOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O2S/c1-3-12(2,17-4-6-19-7-5-17)8-13-10(18)15-11-16-14-9-20-11/h9H,3-8H2,1-2H3,(H2,13,15,16,18).
What are the key properties of 1-(2-methyl-2-morpholin-4-ylbutyl)-3-(1,3,4-thiadiazol-2-yl)urea?
1-(2-methyl-2-morpholin-4-ylbutyl)-3-(1,3,4-thiadiazol-2-yl)urea has a molecular weight of 299.40 g/mol, XLogP of 1.16, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-2-morpholin-4-ylbutyl)-3-(1,3,4-thiadiazol-2-yl)urea is sourced from PubChem (CID 47191554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).