1-[5-chloro-2,4-di(propan-2-yloxy)phenyl]-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea

C16H18ClF3N4O3S — CID 70036829

IUPAC1-[5-chloro-2,4-di(propan-2-yloxy)phenyl]-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
SMILESCC(C)Oc1cc(OC(C)C)c(N(C(N)=O)c2nnc(C(F)(F)F)s2)cc1Cl
InChIInChI=1S/C16H18ClF3N4O3S/c1-7(2)26-11-6-12(27-8(3)4)10(5-9(11)17)24(14(21)25)15-23-22-13(28-15)16(18,19)20/h5-8H,1-4H3,(H2,21,25)
InChIKeyCCOJEZURYXFQOP-UHFFFAOYSA-N
MW438.86 g/mol
LogP5.00
Rot. Bonds6

About 1-[5-chloro-2,4-di(propan-2-yloxy)phenyl]-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea

1-[5-chloro-2,4-di(propan-2-yloxy)phenyl]-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea (PubChem CID 70036829) has the molecular formula C16H18ClF3N4O3S and a molecular weight of 438.86 g/mol. Its IUPAC name is 1-[5-chloro-2,4-di(propan-2-yloxy)phenyl]-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea.

Molecular Properties

Compound Name1-[5-chloro-2,4-di(propan-2-yloxy)phenyl]-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
PubChem CID70036829
Molecular FormulaC16H18ClF3N4O3S
Molecular Weight438.86 g/mol
Exact Mass438.07
IUPAC Name1-[5-chloro-2,4-di(propan-2-yloxy)phenyl]-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
SMILESCC(C)Oc1cc(OC(C)C)c(N(C(N)=O)c2nnc(C(F)(F)F)s2)cc1Cl
InChIInChI=1S/C16H18ClF3N4O3S/c1-7(2)26-11-6-12(27-8(3)4)10(5-9(11)17)24(14(21)25)15-23-22-13(28-15)16(18,19)20/h5-8H,1-4H3,(H2,21,25)
InChIKeyCCOJEZURYXFQOP-UHFFFAOYSA-N
XLogP5.00
TPSA90.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.86
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-2,4-di(propan-2-yloxy)phenyl]-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea?
The IUPAC name of 1-[5-chloro-2,4-di(propan-2-yloxy)phenyl]-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea (CID 70036829) is 1-[5-chloro-2,4-di(propan-2-yloxy)phenyl]-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea.
What is the SMILES notation for 1-[5-chloro-2,4-di(propan-2-yloxy)phenyl]-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea?
The canonical SMILES for 1-[5-chloro-2,4-di(propan-2-yloxy)phenyl]-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea is CC(C)Oc1cc(OC(C)C)c(N(C(N)=O)c2nnc(C(F)(F)F)s2)cc1Cl.
What is the InChIKey of 1-[5-chloro-2,4-di(propan-2-yloxy)phenyl]-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea?
The InChIKey is CCOJEZURYXFQOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClF3N4O3S/c1-7(2)26-11-6-12(27-8(3)4)10(5-9(11)17)24(14(21)25)15-23-22-13(28-15)16(18,19)20/h5-8H,1-4H3,(H2,21,25).
What are the key properties of 1-[5-chloro-2,4-di(propan-2-yloxy)phenyl]-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea?
1-[5-chloro-2,4-di(propan-2-yloxy)phenyl]-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea has a molecular weight of 438.86 g/mol, XLogP of 5.00, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-2,4-di(propan-2-yloxy)phenyl]-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea is sourced from PubChem (CID 70036829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).