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

C12H5F9N4OS — CID 21498375

IUPAC1-[3,5-bis(trifluoromethyl)phenyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
SMILESO=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Nc1nnc(C(F)(F)F)s1
InChIInChI=1S/C12H5F9N4OS/c13-10(14,15)4-1-5(11(16,17)18)3-6(2-4)22-8(26)23-9-25-24-7(27-9)12(19,20)21/h1-3H,(H2,22,23,25,26)
InChIKeyARDPGEZAVGVBCW-UHFFFAOYSA-N
MW424.25 g/mol
LogP5.24
Rot. Bonds2

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

1-[3,5-bis(trifluoromethyl)phenyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea (PubChem CID 21498375) has the molecular formula C12H5F9N4OS and a molecular weight of 424.25 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea.

Molecular Properties

Compound Name1-[3,5-bis(trifluoromethyl)phenyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
PubChem CID21498375
Molecular FormulaC12H5F9N4OS
Molecular Weight424.25 g/mol
Exact Mass424.00
IUPAC Name1-[3,5-bis(trifluoromethyl)phenyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
SMILESO=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Nc1nnc(C(F)(F)F)s1
InChIInChI=1S/C12H5F9N4OS/c13-10(14,15)4-1-5(11(16,17)18)3-6(2-4)22-8(26)23-9-25-24-7(27-9)12(19,20)21/h1-3H,(H2,22,23,25,26)
InChIKeyARDPGEZAVGVBCW-UHFFFAOYSA-N
XLogP5.24
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.25
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-(trifluoromethyl)phenyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
CID 4279080
1-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
CID 71672993
N-(3,5-dimethylphenyl)-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanediamide
CID 1399512
3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]propanoic acid
CID 122074663
2,2-dimethyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 784732
1-(5-chloro-2,4-dimethoxyphenyl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
CID 11246047
1-(4-aminophenyl)-3-[3,5-bis(trifluoromethyl)phenyl]urea
CID 108897036
1-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]urea
CID 166962966
2-amino-2-methyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propanamide;hydrochloride
CID 119279554
3,4-dichloro-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 1077804
1-[(1-hydroxycyclobutyl)methyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
CID 111437559
1-[3,5-bis(trifluoromethyl)phenyl]-3-pyridin-3-ylurea
CID 108865005

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea?
The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea (CID 21498375) is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea.
What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea?
The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea is O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Nc1nnc(C(F)(F)F)s1.
What is the InChIKey of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea?
The InChIKey is ARDPGEZAVGVBCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5F9N4OS/c13-10(14,15)4-1-5(11(16,17)18)3-6(2-4)22-8(26)23-9-25-24-7(27-9)12(19,20)21/h1-3H,(H2,22,23,25,26).
What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea?
1-[3,5-bis(trifluoromethyl)phenyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea has a molecular weight of 424.25 g/mol, XLogP of 5.24, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea is sourced from PubChem (CID 21498375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).