1-(3-hydroxy-2,2,4-trimethylpentyl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea

C12H19F3N4O2S — CID 109388836

IUPAC1-(3-hydroxy-2,2,4-trimethylpentyl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
SMILESCC(C)C(O)C(C)(C)CNC(=O)Nc1nnc(C(F)(F)F)s1
InChIInChI=1S/C12H19F3N4O2S/c1-6(2)7(20)11(3,4)5-16-9(21)17-10-19-18-8(22-10)12(13,14)15/h6-7,20H,5H2,1-4H3,(H2,16,17,19,21)
InChIKeyQGZZMPNAXJCSNX-UHFFFAOYSA-N
MW340.37 g/mol
LogP2.72
Rot. Bonds5

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

1-(3-hydroxy-2,2,4-trimethylpentyl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea (PubChem CID 109388836) has the molecular formula C12H19F3N4O2S and a molecular weight of 340.37 g/mol. Its IUPAC name is 1-(3-hydroxy-2,2,4-trimethylpentyl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea.

Molecular Properties

Compound Name1-(3-hydroxy-2,2,4-trimethylpentyl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
PubChem CID109388836
Molecular FormulaC12H19F3N4O2S
Molecular Weight340.37 g/mol
Exact Mass340.12
IUPAC Name1-(3-hydroxy-2,2,4-trimethylpentyl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
SMILESCC(C)C(O)C(C)(C)CNC(=O)Nc1nnc(C(F)(F)F)s1
InChIInChI=1S/C12H19F3N4O2S/c1-6(2)7(20)11(3,4)5-16-9(21)17-10-19-18-8(22-10)12(13,14)15/h6-7,20H,5H2,1-4H3,(H2,16,17,19,21)
InChIKeyQGZZMPNAXJCSNX-UHFFFAOYSA-N
XLogP2.72
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.37
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxy-2,2,4-trimethylpentyl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea?
The IUPAC name of 1-(3-hydroxy-2,2,4-trimethylpentyl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea (CID 109388836) is 1-(3-hydroxy-2,2,4-trimethylpentyl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea.
What is the SMILES notation for 1-(3-hydroxy-2,2,4-trimethylpentyl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea?
The canonical SMILES for 1-(3-hydroxy-2,2,4-trimethylpentyl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea is CC(C)C(O)C(C)(C)CNC(=O)Nc1nnc(C(F)(F)F)s1.
What is the InChIKey of 1-(3-hydroxy-2,2,4-trimethylpentyl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea?
The InChIKey is QGZZMPNAXJCSNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N4O2S/c1-6(2)7(20)11(3,4)5-16-9(21)17-10-19-18-8(22-10)12(13,14)15/h6-7,20H,5H2,1-4H3,(H2,16,17,19,21).
What are the key properties of 1-(3-hydroxy-2,2,4-trimethylpentyl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea?
1-(3-hydroxy-2,2,4-trimethylpentyl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea has a molecular weight of 340.37 g/mol, XLogP of 2.72, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxy-2,2,4-trimethylpentyl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea is sourced from PubChem (CID 109388836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).