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

C18H16F2N4OS — CID 48790272

IUPAC1-[1-(2,5-difluorophenyl)ethyl]-1-methyl-3-(3-phenyl-1,2,4-thiadiazol-5-yl)urea
SMILESCC(c1cc(F)ccc1F)N(C)C(=O)Nc1nc(-c2ccccc2)ns1
InChIInChI=1S/C18H16F2N4OS/c1-11(14-10-13(19)8-9-15(14)20)24(2)18(25)22-17-21-16(23-26-17)12-6-4-3-5-7-12/h3-11H,1-2H3,(H,21,22,23,25)
InChIKeyPAKGQNKOFZVTDX-UHFFFAOYSA-N
MW374.42 g/mol
LogP4.71
Rot. Bonds4

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

1-[1-(2,5-difluorophenyl)ethyl]-1-methyl-3-(3-phenyl-1,2,4-thiadiazol-5-yl)urea (PubChem CID 48790272) has the molecular formula C18H16F2N4OS and a molecular weight of 374.42 g/mol. Its IUPAC name is 1-[1-(2,5-difluorophenyl)ethyl]-1-methyl-3-(3-phenyl-1,2,4-thiadiazol-5-yl)urea.

Molecular Properties

Compound Name1-[1-(2,5-difluorophenyl)ethyl]-1-methyl-3-(3-phenyl-1,2,4-thiadiazol-5-yl)urea
PubChem CID48790272
Molecular FormulaC18H16F2N4OS
Molecular Weight374.42 g/mol
Exact Mass374.10
IUPAC Name1-[1-(2,5-difluorophenyl)ethyl]-1-methyl-3-(3-phenyl-1,2,4-thiadiazol-5-yl)urea
SMILESCC(c1cc(F)ccc1F)N(C)C(=O)Nc1nc(-c2ccccc2)ns1
InChIInChI=1S/C18H16F2N4OS/c1-11(14-10-13(19)8-9-15(14)20)24(2)18(25)22-17-21-16(23-26-17)12-6-4-3-5-7-12/h3-11H,1-2H3,(H,21,22,23,25)
InChIKeyPAKGQNKOFZVTDX-UHFFFAOYSA-N
XLogP4.71
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,5-difluorophenyl)ethyl]-1-methyl-3-(3-phenyl-1,2,4-thiadiazol-5-yl)urea?
The IUPAC name of 1-[1-(2,5-difluorophenyl)ethyl]-1-methyl-3-(3-phenyl-1,2,4-thiadiazol-5-yl)urea (CID 48790272) is 1-[1-(2,5-difluorophenyl)ethyl]-1-methyl-3-(3-phenyl-1,2,4-thiadiazol-5-yl)urea.
What is the SMILES notation for 1-[1-(2,5-difluorophenyl)ethyl]-1-methyl-3-(3-phenyl-1,2,4-thiadiazol-5-yl)urea?
The canonical SMILES for 1-[1-(2,5-difluorophenyl)ethyl]-1-methyl-3-(3-phenyl-1,2,4-thiadiazol-5-yl)urea is CC(c1cc(F)ccc1F)N(C)C(=O)Nc1nc(-c2ccccc2)ns1.
What is the InChIKey of 1-[1-(2,5-difluorophenyl)ethyl]-1-methyl-3-(3-phenyl-1,2,4-thiadiazol-5-yl)urea?
The InChIKey is PAKGQNKOFZVTDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F2N4OS/c1-11(14-10-13(19)8-9-15(14)20)24(2)18(25)22-17-21-16(23-26-17)12-6-4-3-5-7-12/h3-11H,1-2H3,(H,21,22,23,25).
What are the key properties of 1-[1-(2,5-difluorophenyl)ethyl]-1-methyl-3-(3-phenyl-1,2,4-thiadiazol-5-yl)urea?
1-[1-(2,5-difluorophenyl)ethyl]-1-methyl-3-(3-phenyl-1,2,4-thiadiazol-5-yl)urea has a molecular weight of 374.42 g/mol, XLogP of 4.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,5-difluorophenyl)ethyl]-1-methyl-3-(3-phenyl-1,2,4-thiadiazol-5-yl)urea is sourced from PubChem (CID 48790272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).