1-(2-hydroxy-2,5-dimethylhexyl)-3-(4-pyridin-3-yl-1,3-thiazol-2-yl)urea

C17H24N4O2S — CID 111450162

IUPAC1-(2-hydroxy-2,5-dimethylhexyl)-3-(4-pyridin-3-yl-1,3-thiazol-2-yl)urea
SMILESCC(C)CCC(C)(O)CNC(=O)Nc1nc(-c2cccnc2)cs1
InChIInChI=1S/C17H24N4O2S/c1-12(2)6-7-17(3,23)11-19-15(22)21-16-20-14(10-24-16)13-5-4-8-18-9-13/h4-5,8-10,12,23H,6-7,11H2,1-3H3,(H2,19,20,21,22)
InChIKeyQWVGSOHMWSRGBE-UHFFFAOYSA-N
MW348.47 g/mol
LogP3.51
Rot. Bonds7

About 1-(2-hydroxy-2,5-dimethylhexyl)-3-(4-pyridin-3-yl-1,3-thiazol-2-yl)urea

1-(2-hydroxy-2,5-dimethylhexyl)-3-(4-pyridin-3-yl-1,3-thiazol-2-yl)urea (PubChem CID 111450162) has the molecular formula C17H24N4O2S and a molecular weight of 348.47 g/mol. Its IUPAC name is 1-(2-hydroxy-2,5-dimethylhexyl)-3-(4-pyridin-3-yl-1,3-thiazol-2-yl)urea.

Molecular Properties

Compound Name1-(2-hydroxy-2,5-dimethylhexyl)-3-(4-pyridin-3-yl-1,3-thiazol-2-yl)urea
PubChem CID111450162
Molecular FormulaC17H24N4O2S
Molecular Weight348.47 g/mol
Exact Mass348.16
IUPAC Name1-(2-hydroxy-2,5-dimethylhexyl)-3-(4-pyridin-3-yl-1,3-thiazol-2-yl)urea
SMILESCC(C)CCC(C)(O)CNC(=O)Nc1nc(-c2cccnc2)cs1
InChIInChI=1S/C17H24N4O2S/c1-12(2)6-7-17(3,23)11-19-15(22)21-16-20-14(10-24-16)13-5-4-8-18-9-13/h4-5,8-10,12,23H,6-7,11H2,1-3H3,(H2,19,20,21,22)
InChIKeyQWVGSOHMWSRGBE-UHFFFAOYSA-N
XLogP3.51
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.47
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxy-2,5-dimethylhexyl)-3-(4-pyridin-3-yl-1,3-thiazol-2-yl)urea?
The IUPAC name of 1-(2-hydroxy-2,5-dimethylhexyl)-3-(4-pyridin-3-yl-1,3-thiazol-2-yl)urea (CID 111450162) is 1-(2-hydroxy-2,5-dimethylhexyl)-3-(4-pyridin-3-yl-1,3-thiazol-2-yl)urea.
What is the SMILES notation for 1-(2-hydroxy-2,5-dimethylhexyl)-3-(4-pyridin-3-yl-1,3-thiazol-2-yl)urea?
The canonical SMILES for 1-(2-hydroxy-2,5-dimethylhexyl)-3-(4-pyridin-3-yl-1,3-thiazol-2-yl)urea is CC(C)CCC(C)(O)CNC(=O)Nc1nc(-c2cccnc2)cs1.
What is the InChIKey of 1-(2-hydroxy-2,5-dimethylhexyl)-3-(4-pyridin-3-yl-1,3-thiazol-2-yl)urea?
The InChIKey is QWVGSOHMWSRGBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O2S/c1-12(2)6-7-17(3,23)11-19-15(22)21-16-20-14(10-24-16)13-5-4-8-18-9-13/h4-5,8-10,12,23H,6-7,11H2,1-3H3,(H2,19,20,21,22).
What are the key properties of 1-(2-hydroxy-2,5-dimethylhexyl)-3-(4-pyridin-3-yl-1,3-thiazol-2-yl)urea?
1-(2-hydroxy-2,5-dimethylhexyl)-3-(4-pyridin-3-yl-1,3-thiazol-2-yl)urea has a molecular weight of 348.47 g/mol, XLogP of 3.51, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxy-2,5-dimethylhexyl)-3-(4-pyridin-3-yl-1,3-thiazol-2-yl)urea is sourced from PubChem (CID 111450162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).