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

C10H5ClF4N4OS — CID 1242073

IUPAC1-(3-chloro-4-fluorophenyl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
SMILESO=C(Nc1ccc(F)c(Cl)c1)Nc1nnc(C(F)(F)F)s1
InChIInChI=1S/C10H5ClF4N4OS/c11-5-3-4(1-2-6(5)12)16-8(20)17-9-19-18-7(21-9)10(13,14)15/h1-3H,(H2,16,17,19,20)
InChIKeyFXBJJAKNKYUKKM-UHFFFAOYSA-N
MW340.69 g/mol
LogP3.99
Rot. Bonds2

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

1-(3-chloro-4-fluorophenyl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea (PubChem CID 1242073) has the molecular formula C10H5ClF4N4OS and a molecular weight of 340.69 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
PubChem CID1242073
Molecular FormulaC10H5ClF4N4OS
Molecular Weight340.69 g/mol
Exact Mass339.98
IUPAC Name1-(3-chloro-4-fluorophenyl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
SMILESO=C(Nc1ccc(F)c(Cl)c1)Nc1nnc(C(F)(F)F)s1
InChIInChI=1S/C10H5ClF4N4OS/c11-5-3-4(1-2-6(5)12)16-8(20)17-9-19-18-7(21-9)10(13,14)15/h1-3H,(H2,16,17,19,20)
InChIKeyFXBJJAKNKYUKKM-UHFFFAOYSA-N
XLogP3.99
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.69
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea (CID 1242073) is 1-(3-chloro-4-fluorophenyl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea is O=C(Nc1ccc(F)c(Cl)c1)Nc1nnc(C(F)(F)F)s1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea?
The InChIKey is FXBJJAKNKYUKKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5ClF4N4OS/c11-5-3-4(1-2-6(5)12)16-8(20)17-9-19-18-7(21-9)10(13,14)15/h1-3H,(H2,16,17,19,20).
What are the key properties of 1-(3-chloro-4-fluorophenyl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea?
1-(3-chloro-4-fluorophenyl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea has a molecular weight of 340.69 g/mol, XLogP of 3.99, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea is sourced from PubChem (CID 1242073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).