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

C10H7F3N4OS — CID 2800908

IUPAC1-phenyl-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
SMILESO=C(Nc1ccccc1)Nc1nnc(C(F)(F)F)s1
InChIInChI=1S/C10H7F3N4OS/c11-10(12,13)7-16-17-9(19-7)15-8(18)14-6-4-2-1-3-5-6/h1-5H,(H2,14,15,17,18)
InChIKeyJYUUTIKMBYULRH-UHFFFAOYSA-N
MW288.25 g/mol
LogP3.20
Rot. Bonds2

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

1-phenyl-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea (PubChem CID 2800908) has the molecular formula C10H7F3N4OS and a molecular weight of 288.25 g/mol. Its IUPAC name is 1-phenyl-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea.

Molecular Properties

Compound Name1-phenyl-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
PubChem CID2800908
Molecular FormulaC10H7F3N4OS
Molecular Weight288.25 g/mol
Exact Mass288.03
IUPAC Name1-phenyl-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
SMILESO=C(Nc1ccccc1)Nc1nnc(C(F)(F)F)s1
InChIInChI=1S/C10H7F3N4OS/c11-10(12,13)7-16-17-9(19-7)15-8(18)14-6-4-2-1-3-5-6/h1-5H,(H2,14,15,17,18)
InChIKeyJYUUTIKMBYULRH-UHFFFAOYSA-N
XLogP3.20
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.25
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-phenyl-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea?
The IUPAC name of 1-phenyl-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea (CID 2800908) is 1-phenyl-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea.
What is the SMILES notation for 1-phenyl-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea?
The canonical SMILES for 1-phenyl-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea is O=C(Nc1ccccc1)Nc1nnc(C(F)(F)F)s1.
What is the InChIKey of 1-phenyl-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea?
The InChIKey is JYUUTIKMBYULRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F3N4OS/c11-10(12,13)7-16-17-9(19-7)15-8(18)14-6-4-2-1-3-5-6/h1-5H,(H2,14,15,17,18).
What are the key properties of 1-phenyl-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea?
1-phenyl-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea has a molecular weight of 288.25 g/mol, XLogP of 3.20, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea is sourced from PubChem (CID 2800908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).