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

C6H4F6N4OS — CID 662441

IUPAC1-(2,2,2-trifluoroethyl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
SMILESO=C(NCC(F)(F)F)Nc1nnc(C(F)(F)F)s1
InChIInChI=1S/C6H4F6N4OS/c7-5(8,9)1-13-3(17)14-4-16-15-2(18-4)6(10,11)12/h1H2,(H2,13,14,16,17)
InChIKeyVCVYEVCFSMHJGA-UHFFFAOYSA-N
MW294.18 g/mol
LogP2.24
Rot. Bonds2

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

1-(2,2,2-trifluoroethyl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea (PubChem CID 662441) has the molecular formula C6H4F6N4OS and a molecular weight of 294.18 g/mol. Its IUPAC name is 1-(2,2,2-trifluoroethyl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea.

Molecular Properties

Compound Name1-(2,2,2-trifluoroethyl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
PubChem CID662441
Molecular FormulaC6H4F6N4OS
Molecular Weight294.18 g/mol
Exact Mass294.00
IUPAC Name1-(2,2,2-trifluoroethyl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
SMILESO=C(NCC(F)(F)F)Nc1nnc(C(F)(F)F)s1
InChIInChI=1S/C6H4F6N4OS/c7-5(8,9)1-13-3(17)14-4-16-15-2(18-4)6(10,11)12/h1H2,(H2,13,14,16,17)
InChIKeyVCVYEVCFSMHJGA-UHFFFAOYSA-N
XLogP2.24
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.18
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-(2,2,2-trifluoroethyl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Thiazafluron
CID 32921
1-Prop-2-enyl-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
CID 13229753
1-Ethyl-3-methyl-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
CID 13229754
1-[5-[Chloro(difluoro)methyl]-1,3,4-thiadiazol-2-yl]-3-methylurea
CID 13650772
1-[5-(Difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-methylurea
CID 13650780
N-Methyl-N'-[5-(pentafluoroethyl)-1,3,4-thiadiazol-2-yl]urea
CID 13650781
1,1-Dimethyl-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
CID 13650804
1-Ethyl-3-(5-trifluoromethyl-1,3,4-thiadiazol-2-yl)urea
CID 13650806
1-Propyl-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
CID 13650807
1-Propan-2-yl-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
CID 13650808
4-Methyl-2-(5-trifluoromethyl-1,3,4-thiadiazol-2-yl)semicarbazide
CID 20406529
1-Amino-3-propyl-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
CID 20406538

Frequently Asked Questions

What is the IUPAC name of 1-(2,2,2-trifluoroethyl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea?
The IUPAC name of 1-(2,2,2-trifluoroethyl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea (CID 662441) is 1-(2,2,2-trifluoroethyl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea.
What is the SMILES notation for 1-(2,2,2-trifluoroethyl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea?
The canonical SMILES for 1-(2,2,2-trifluoroethyl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea is O=C(NCC(F)(F)F)Nc1nnc(C(F)(F)F)s1.
What is the InChIKey of 1-(2,2,2-trifluoroethyl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea?
The InChIKey is VCVYEVCFSMHJGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4F6N4OS/c7-5(8,9)1-13-3(17)14-4-16-15-2(18-4)6(10,11)12/h1H2,(H2,13,14,16,17).
What are the key properties of 1-(2,2,2-trifluoroethyl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea?
1-(2,2,2-trifluoroethyl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea has a molecular weight of 294.18 g/mol, XLogP of 2.24, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2,2-trifluoroethyl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea is sourced from PubChem (CID 662441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).