1-[(2-hydroxycyclopentyl)methyl]-1-methyl-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea

C11H15F3N4O2S — CID 109396945

IUPAC1-[(2-hydroxycyclopentyl)methyl]-1-methyl-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
SMILESCN(CC1CCCC1O)C(=O)Nc1nnc(C(F)(F)F)s1
InChIInChI=1S/C11H15F3N4O2S/c1-18(5-6-3-2-4-7(6)19)10(20)15-9-17-16-8(21-9)11(12,13)14/h6-7,19H,2-5H2,1H3,(H,15,17,20)
InChIKeyNGCYRJAYTASEGU-UHFFFAOYSA-N
MW324.33 g/mol
LogP2.18
Rot. Bonds3

About 1-[(2-hydroxycyclopentyl)methyl]-1-methyl-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea

1-[(2-hydroxycyclopentyl)methyl]-1-methyl-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea (PubChem CID 109396945) has the molecular formula C11H15F3N4O2S and a molecular weight of 324.33 g/mol. Its IUPAC name is 1-[(2-hydroxycyclopentyl)methyl]-1-methyl-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea.

Molecular Properties

Compound Name1-[(2-hydroxycyclopentyl)methyl]-1-methyl-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
PubChem CID109396945
Molecular FormulaC11H15F3N4O2S
Molecular Weight324.33 g/mol
Exact Mass324.09
IUPAC Name1-[(2-hydroxycyclopentyl)methyl]-1-methyl-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
SMILESCN(CC1CCCC1O)C(=O)Nc1nnc(C(F)(F)F)s1
InChIInChI=1S/C11H15F3N4O2S/c1-18(5-6-3-2-4-7(6)19)10(20)15-9-17-16-8(21-9)11(12,13)14/h6-7,19H,2-5H2,1H3,(H,15,17,20)
InChIKeyNGCYRJAYTASEGU-UHFFFAOYSA-N
XLogP2.18
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.33
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-hydroxycyclopentyl)methyl]-1-methyl-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea?
The IUPAC name of 1-[(2-hydroxycyclopentyl)methyl]-1-methyl-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea (CID 109396945) is 1-[(2-hydroxycyclopentyl)methyl]-1-methyl-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea.
What is the SMILES notation for 1-[(2-hydroxycyclopentyl)methyl]-1-methyl-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea?
The canonical SMILES for 1-[(2-hydroxycyclopentyl)methyl]-1-methyl-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea is CN(CC1CCCC1O)C(=O)Nc1nnc(C(F)(F)F)s1.
What is the InChIKey of 1-[(2-hydroxycyclopentyl)methyl]-1-methyl-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea?
The InChIKey is NGCYRJAYTASEGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N4O2S/c1-18(5-6-3-2-4-7(6)19)10(20)15-9-17-16-8(21-9)11(12,13)14/h6-7,19H,2-5H2,1H3,(H,15,17,20).
What are the key properties of 1-[(2-hydroxycyclopentyl)methyl]-1-methyl-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea?
1-[(2-hydroxycyclopentyl)methyl]-1-methyl-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea has a molecular weight of 324.33 g/mol, XLogP of 2.18, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-hydroxycyclopentyl)methyl]-1-methyl-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea is sourced from PubChem (CID 109396945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).