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

C12H11F3N4OS — CID 6621602

IUPAC1-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-[2-(trifluoromethyl)phenyl]urea
SMILESCCc1nnc(NC(=O)Nc2ccccc2C(F)(F)F)s1
InChIInChI=1S/C12H11F3N4OS/c1-2-9-18-19-11(21-9)17-10(20)16-8-6-4-3-5-7(8)12(13,14)15/h3-6H,2H2,1H3,(H2,16,17,19,20)
InChIKeyFTNSZGKGYLMZII-UHFFFAOYSA-N
MW316.31 g/mol
LogP3.76
Rot. Bonds3

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

1-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-[2-(trifluoromethyl)phenyl]urea (PubChem CID 6621602) has the molecular formula C12H11F3N4OS and a molecular weight of 316.31 g/mol. Its IUPAC name is 1-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-[2-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-[2-(trifluoromethyl)phenyl]urea
PubChem CID6621602
Molecular FormulaC12H11F3N4OS
Molecular Weight316.31 g/mol
Exact Mass316.06
IUPAC Name1-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-[2-(trifluoromethyl)phenyl]urea
SMILESCCc1nnc(NC(=O)Nc2ccccc2C(F)(F)F)s1
InChIInChI=1S/C12H11F3N4OS/c1-2-9-18-19-11(21-9)17-10(20)16-8-6-4-3-5-7(8)12(13,14)15/h3-6H,2H2,1H3,(H2,16,17,19,20)
InChIKeyFTNSZGKGYLMZII-UHFFFAOYSA-N
XLogP3.76
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-chlorophenyl)-3-(5-ethyl-1,3,4-thiadiazol-2-yl)urea
CID 22430369
1-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(2-methoxyphenyl)urea
CID 881043
4-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoylamino]-3-fluorobenzoic acid
CID 107642588
1-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-quinolin-2-ylurea
CID 50744730
N-[5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide
CID 1462662
1-[5-[(3,4-dimethoxyphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]urea
CID 69446251
1-[(1,3-dioxoisoindol-2-yl)methyl]-3-(5-ethyl-1,3,4-thiadiazol-2-yl)urea
CID 19259014
1-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-[2-(2-fluorophenyl)-2-hydroxyethyl]urea
CID 110890651
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-(2-methoxyphenyl)-2-methylpropanamide
CID 110439612
(E)-2-cyano-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-[2-fluoro-6-(trifluoromethyl)phenyl]prop-2-enamide
CID 11451523
1-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(4-methoxyphenyl)urea
CID 3238317
1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-(5-ethyl-1,3,4-thiadiazol-2-yl)urea
CID 19259082

Frequently Asked Questions

What is the IUPAC name of 1-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-[2-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-[2-(trifluoromethyl)phenyl]urea (CID 6621602) is 1-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-[2-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-[2-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-[2-(trifluoromethyl)phenyl]urea is CCc1nnc(NC(=O)Nc2ccccc2C(F)(F)F)s1.
What is the InChIKey of 1-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-[2-(trifluoromethyl)phenyl]urea?
The InChIKey is FTNSZGKGYLMZII-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N4OS/c1-2-9-18-19-11(21-9)17-10(20)16-8-6-4-3-5-7(8)12(13,14)15/h3-6H,2H2,1H3,(H2,16,17,19,20).
What are the key properties of 1-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-[2-(trifluoromethyl)phenyl]urea?
1-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-[2-(trifluoromethyl)phenyl]urea has a molecular weight of 316.31 g/mol, XLogP of 3.76, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-[2-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 6621602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).