1-(2,6-dichlorophenyl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea

C10H5Cl2F3N4OS — CID 21498370

IUPAC1-(2,6-dichlorophenyl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
SMILESO=C(Nc1nnc(C(F)(F)F)s1)Nc1c(Cl)cccc1Cl
InChIInChI=1S/C10H5Cl2F3N4OS/c11-4-2-1-3-5(12)6(4)16-8(20)17-9-19-18-7(21-9)10(13,14)15/h1-3H,(H2,16,17,19,20)
InChIKeyTXZOFYGTHAUVCY-UHFFFAOYSA-N
MW357.14 g/mol
LogP4.51
Rot. Bonds2

About 1-(2,6-dichlorophenyl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea

1-(2,6-dichlorophenyl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea (PubChem CID 21498370) has the molecular formula C10H5Cl2F3N4OS and a molecular weight of 357.14 g/mol. Its IUPAC name is 1-(2,6-dichlorophenyl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea.

Molecular Properties

Compound Name1-(2,6-dichlorophenyl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
PubChem CID21498370
Molecular FormulaC10H5Cl2F3N4OS
Molecular Weight357.14 g/mol
Exact Mass355.95
IUPAC Name1-(2,6-dichlorophenyl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
SMILESO=C(Nc1nnc(C(F)(F)F)s1)Nc1c(Cl)cccc1Cl
InChIInChI=1S/C10H5Cl2F3N4OS/c11-4-2-1-3-5(12)6(4)16-8(20)17-9-19-18-7(21-9)10(13,14)15/h1-3H,(H2,16,17,19,20)
InChIKeyTXZOFYGTHAUVCY-UHFFFAOYSA-N
XLogP4.51
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.14
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dichlorophenyl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea?
The IUPAC name of 1-(2,6-dichlorophenyl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea (CID 21498370) is 1-(2,6-dichlorophenyl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea.
What is the SMILES notation for 1-(2,6-dichlorophenyl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea?
The canonical SMILES for 1-(2,6-dichlorophenyl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea is O=C(Nc1nnc(C(F)(F)F)s1)Nc1c(Cl)cccc1Cl.
What is the InChIKey of 1-(2,6-dichlorophenyl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea?
The InChIKey is TXZOFYGTHAUVCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5Cl2F3N4OS/c11-4-2-1-3-5(12)6(4)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-(2,6-dichlorophenyl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea?
1-(2,6-dichlorophenyl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea has a molecular weight of 357.14 g/mol, XLogP of 4.51, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dichlorophenyl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea is sourced from PubChem (CID 21498370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).