1-(3-ethylpentan-3-yl)-3-(3-pyridin-4-yl-1,2,4-thiadiazol-5-yl)urea

C15H21N5OS — CID 75457778

IUPAC1-(3-ethylpentan-3-yl)-3-(3-pyridin-4-yl-1,2,4-thiadiazol-5-yl)urea
SMILESCCC(CC)(CC)NC(=O)Nc1nc(-c2ccncc2)ns1
InChIInChI=1S/C15H21N5OS/c1-4-15(5-2,6-3)19-13(21)18-14-17-12(20-22-14)11-7-9-16-10-8-11/h7-10H,4-6H2,1-3H3,(H2,17,18,19,20,21)
InChIKeyURRKXDJLJSGKIG-UHFFFAOYSA-N
MW319.43 g/mol
LogP3.69
Rot. Bonds6

About 1-(3-ethylpentan-3-yl)-3-(3-pyridin-4-yl-1,2,4-thiadiazol-5-yl)urea

1-(3-ethylpentan-3-yl)-3-(3-pyridin-4-yl-1,2,4-thiadiazol-5-yl)urea (PubChem CID 75457778) has the molecular formula C15H21N5OS and a molecular weight of 319.43 g/mol. Its IUPAC name is 1-(3-ethylpentan-3-yl)-3-(3-pyridin-4-yl-1,2,4-thiadiazol-5-yl)urea.

Molecular Properties

Compound Name1-(3-ethylpentan-3-yl)-3-(3-pyridin-4-yl-1,2,4-thiadiazol-5-yl)urea
PubChem CID75457778
Molecular FormulaC15H21N5OS
Molecular Weight319.43 g/mol
Exact Mass319.15
IUPAC Name1-(3-ethylpentan-3-yl)-3-(3-pyridin-4-yl-1,2,4-thiadiazol-5-yl)urea
SMILESCCC(CC)(CC)NC(=O)Nc1nc(-c2ccncc2)ns1
InChIInChI=1S/C15H21N5OS/c1-4-15(5-2,6-3)19-13(21)18-14-17-12(20-22-14)11-7-9-16-10-8-11/h7-10H,4-6H2,1-3H3,(H2,17,18,19,20,21)
InChIKeyURRKXDJLJSGKIG-UHFFFAOYSA-N
XLogP3.69
TPSA79.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3-ethylpentan-3-yl)-3-(3-pyridin-4-yl-1,2,4-thiadiazol-5-yl)urea?
The IUPAC name of 1-(3-ethylpentan-3-yl)-3-(3-pyridin-4-yl-1,2,4-thiadiazol-5-yl)urea (CID 75457778) is 1-(3-ethylpentan-3-yl)-3-(3-pyridin-4-yl-1,2,4-thiadiazol-5-yl)urea.
What is the SMILES notation for 1-(3-ethylpentan-3-yl)-3-(3-pyridin-4-yl-1,2,4-thiadiazol-5-yl)urea?
The canonical SMILES for 1-(3-ethylpentan-3-yl)-3-(3-pyridin-4-yl-1,2,4-thiadiazol-5-yl)urea is CCC(CC)(CC)NC(=O)Nc1nc(-c2ccncc2)ns1.
What is the InChIKey of 1-(3-ethylpentan-3-yl)-3-(3-pyridin-4-yl-1,2,4-thiadiazol-5-yl)urea?
The InChIKey is URRKXDJLJSGKIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5OS/c1-4-15(5-2,6-3)19-13(21)18-14-17-12(20-22-14)11-7-9-16-10-8-11/h7-10H,4-6H2,1-3H3,(H2,17,18,19,20,21).
What are the key properties of 1-(3-ethylpentan-3-yl)-3-(3-pyridin-4-yl-1,2,4-thiadiazol-5-yl)urea?
1-(3-ethylpentan-3-yl)-3-(3-pyridin-4-yl-1,2,4-thiadiazol-5-yl)urea has a molecular weight of 319.43 g/mol, XLogP of 3.69, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethylpentan-3-yl)-3-(3-pyridin-4-yl-1,2,4-thiadiazol-5-yl)urea is sourced from PubChem (CID 75457778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).