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

C8H11F3N4OS — CID 86205950

IUPAC1-butyl-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
SMILESCCCCNC(=O)Nc1nnc(C(F)(F)F)s1
InChIInChI=1S/C8H11F3N4OS/c1-2-3-4-12-6(16)13-7-15-14-5(17-7)8(9,10)11/h2-4H2,1H3,(H2,12,13,15,16)
InChIKeyUOVNXACFVJPHCD-UHFFFAOYSA-N
MW268.26 g/mol
LogP2.48
Rot. Bonds4

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

1-butyl-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea (PubChem CID 86205950) has the molecular formula C8H11F3N4OS and a molecular weight of 268.26 g/mol. Its IUPAC name is 1-butyl-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea.

Molecular Properties

Compound Name1-butyl-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
PubChem CID86205950
Molecular FormulaC8H11F3N4OS
Molecular Weight268.26 g/mol
Exact Mass268.06
IUPAC Name1-butyl-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
SMILESCCCCNC(=O)Nc1nnc(C(F)(F)F)s1
InChIInChI=1S/C8H11F3N4OS/c1-2-3-4-12-6(16)13-7-15-14-5(17-7)8(9,10)11/h2-4H2,1H3,(H2,12,13,15,16)
InChIKeyUOVNXACFVJPHCD-UHFFFAOYSA-N
XLogP2.48
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.26
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea?
The IUPAC name of 1-butyl-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea (CID 86205950) is 1-butyl-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea.
What is the SMILES notation for 1-butyl-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea?
The canonical SMILES for 1-butyl-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea is CCCCNC(=O)Nc1nnc(C(F)(F)F)s1.
What is the InChIKey of 1-butyl-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea?
The InChIKey is UOVNXACFVJPHCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3N4OS/c1-2-3-4-12-6(16)13-7-15-14-5(17-7)8(9,10)11/h2-4H2,1H3,(H2,12,13,15,16).
What are the key properties of 1-butyl-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea?
1-butyl-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea has a molecular weight of 268.26 g/mol, XLogP of 2.48, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea is sourced from PubChem (CID 86205950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).