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

C13H22N4OS — CID 46987274

IUPAC1-(2-cycloheptylethyl)-3-(3-methyl-1,2,4-thiadiazol-5-yl)urea
SMILESCc1nsc(NC(=O)NCCC2CCCCCC2)n1
InChIInChI=1S/C13H22N4OS/c1-10-15-13(19-17-10)16-12(18)14-9-8-11-6-4-2-3-5-7-11/h11H,2-9H2,1H3,(H2,14,15,16,17,18)
InChIKeyNJEBYJKQLAPQPQ-UHFFFAOYSA-N
MW282.41 g/mol
LogP3.33
Rot. Bonds4

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

1-(2-cycloheptylethyl)-3-(3-methyl-1,2,4-thiadiazol-5-yl)urea (PubChem CID 46987274) has the molecular formula C13H22N4OS and a molecular weight of 282.41 g/mol. Its IUPAC name is 1-(2-cycloheptylethyl)-3-(3-methyl-1,2,4-thiadiazol-5-yl)urea.

Molecular Properties

Compound Name1-(2-cycloheptylethyl)-3-(3-methyl-1,2,4-thiadiazol-5-yl)urea
PubChem CID46987274
Molecular FormulaC13H22N4OS
Molecular Weight282.41 g/mol
Exact Mass282.15
IUPAC Name1-(2-cycloheptylethyl)-3-(3-methyl-1,2,4-thiadiazol-5-yl)urea
SMILESCc1nsc(NC(=O)NCCC2CCCCCC2)n1
InChIInChI=1S/C13H22N4OS/c1-10-15-13(19-17-10)16-12(18)14-9-8-11-6-4-2-3-5-7-11/h11H,2-9H2,1H3,(H2,14,15,16,17,18)
InChIKeyNJEBYJKQLAPQPQ-UHFFFAOYSA-N
XLogP3.33
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-cycloheptylethyl)-3-(3-methyl-1,2,4-thiadiazol-5-yl)urea?
The IUPAC name of 1-(2-cycloheptylethyl)-3-(3-methyl-1,2,4-thiadiazol-5-yl)urea (CID 46987274) is 1-(2-cycloheptylethyl)-3-(3-methyl-1,2,4-thiadiazol-5-yl)urea.
What is the SMILES notation for 1-(2-cycloheptylethyl)-3-(3-methyl-1,2,4-thiadiazol-5-yl)urea?
The canonical SMILES for 1-(2-cycloheptylethyl)-3-(3-methyl-1,2,4-thiadiazol-5-yl)urea is Cc1nsc(NC(=O)NCCC2CCCCCC2)n1.
What is the InChIKey of 1-(2-cycloheptylethyl)-3-(3-methyl-1,2,4-thiadiazol-5-yl)urea?
The InChIKey is NJEBYJKQLAPQPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4OS/c1-10-15-13(19-17-10)16-12(18)14-9-8-11-6-4-2-3-5-7-11/h11H,2-9H2,1H3,(H2,14,15,16,17,18).
What are the key properties of 1-(2-cycloheptylethyl)-3-(3-methyl-1,2,4-thiadiazol-5-yl)urea?
1-(2-cycloheptylethyl)-3-(3-methyl-1,2,4-thiadiazol-5-yl)urea has a molecular weight of 282.41 g/mol, XLogP of 3.33, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cycloheptylethyl)-3-(3-methyl-1,2,4-thiadiazol-5-yl)urea is sourced from PubChem (CID 46987274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).