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

C8H2F12N4OS — CID 71672993

IUPAC1-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
SMILESO=C(Nc1nnc(C(F)(F)F)s1)NC(C(F)(F)F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C8H2F12N4OS/c9-4(10,11)1-23-24-3(26-1)21-2(25)22-5(6(12,13)14,7(15,16)17)8(18,19)20/h(H2,21,22,24,25)
InChIKeySEQLYWJQSSGPKB-UHFFFAOYSA-N
MW430.17 g/mol
LogP4.10
Rot. Bonds2

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

1-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea (PubChem CID 71672993) has the molecular formula C8H2F12N4OS and a molecular weight of 430.17 g/mol. Its IUPAC name is 1-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea.

Molecular Properties

Compound Name1-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
PubChem CID71672993
Molecular FormulaC8H2F12N4OS
Molecular Weight430.17 g/mol
Exact Mass429.98
IUPAC Name1-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
SMILESO=C(Nc1nnc(C(F)(F)F)s1)NC(C(F)(F)F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C8H2F12N4OS/c9-4(10,11)1-23-24-3(26-1)21-2(25)22-5(6(12,13)14,7(15,16)17)8(18,19)20/h(H2,21,22,24,25)
InChIKeySEQLYWJQSSGPKB-UHFFFAOYSA-N
XLogP4.10
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.17
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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-[3,5-bis(trifluoromethyl)phenyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
CID 21498375
2-amino-2-methyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propanamide;hydrochloride
CID 119279554
1-[(1-hydroxycyclobutyl)methyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
CID 111437559
1-[3-(trifluoromethyl)phenyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
CID 4279080
2-fluoro-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 1077801
2-amino-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propanamide;hydrochloride
CID 119279568
N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1-carboxamide
CID 86987803
3-amino-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propanamide;hydrochloride
CID 119279556
1-(1-hydroxypentan-3-yl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
CID 111452884
2-iodo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 3386345

Frequently Asked Questions

What is the IUPAC name of 1-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea?
The IUPAC name of 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) is 1-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea.
What is the SMILES notation for 1-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea?
The canonical SMILES for 1-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea is O=C(Nc1nnc(C(F)(F)F)s1)NC(C(F)(F)F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea?
The InChIKey is SEQLYWJQSSGPKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H2F12N4OS/c9-4(10,11)1-23-24-3(26-1)21-2(25)22-5(6(12,13)14,7(15,16)17)8(18,19)20/h(H2,21,22,24,25).
What are the key properties of 1-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea?
1-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea has a molecular weight of 430.17 g/mol, XLogP of 4.10, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea is sourced from PubChem (CID 71672993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).